START OF MOPAC FILE

####################################
#
#
#
Start of Input data
#
#
#
####################################
MOPAC_VERSION=MOPAC2012.13.085W
DATE="Wed Apr 3 21:37:36 2013"
METHOD=PM6
TITLE=""
KEYWORDS=" PM6 XYZ CHARGE=0 SINGLET BONDS AUX"
COMMENTS="Mopac file generated by Gabedit"
ATOM_EL[0008]=
Os Os Os Os Os Os Os Os
ATOM_CORE[0008]=
8 8 8 8 8 8 8 8
ATOM_X:ANGSTROMS[0024]=
-4.3202 -0.7423 -11.9065
-3.6871
4.4740 -11.9065
-2.6871
3.4740 -11.9065
-0.5196 -0.5938 -11.9065
0.0148
2.2863 -11.9065
-3.2973
3.7509 -9.1096
-1.1116
2.4881 -10.1131
0.0295
2.6424 -8.0224
AO_ATOMINDEX[0072]=
1
1
1
1
1
1
1
1
1
2
2
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
5
5
5
5
6
6
6
6
6
6
6
6
6
7
7
7
7
7
8
8
8
8
8
8
ATOM_SYMTYPE[0072]=
S PX PY PZ X2 XZ Z2 YZ XY S PX PY PZ X2 XZ Z2
Y S PX PY PZ X2 XZ Z2 YZ XY S PX PY PZ
X2 XZ Z2 YZ XY S PX PY PZ X2 XZ Z2 YZ XY S PX
Z X2 XZ Z2 YZ XY
AO_ZETA[0072]=
3.0310 1.5940 1.5940 1.5940 1.7756 1.7756
1.5940 1.5940 1.5940 1.7756 1.7756 1.7756
1.5940 1.5940 1.7756 1.7756 1.7756 1.7756
1.5940 1.7756 1.7756 1.7756 1.7756 1.7756
1.7756 1.7756 1.7756 1.7756 1.7756 3.0310
1.7756 1.7756 1.7756 1.7756 3.0310 1.5940
1.7756 1.7756 1.7756 3.0310 1.5940 1.5940
1.7756 1.7756
ATOM_PQN[0072]=
6 6 6 6 5 5 5 5 5 6 6 6 6 5 5 5 5 5 6 6 6 6 5 5
5 5 5 5 5 6 6 6 6 5 5 5 5 5 6 6 6 6 5 5 5 5 5 6
NUM_ELECTRONS=0064
EMPIRICAL_FORMULA="Os8 =
8 atoms"
####################################
#
#
#
Geometry optimization
#
#
#
####################################
HEAT_OF_FORM_UPDATED:KCAL/MOL=+0.880498D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.771841D+04
ATOM_X_UPDATED:ANGSTROMS[0024]=
-4.3202 -0.7423 -11.9065

YZ XY S PX PY PZ X2 XZ Z2 YZ X
PY PZ X2 XZ Z2 YZ XY S PX PY P
1.7756
1.7756
1.7756
3.0310
1.5940
1.5940
1.5940

1.7756
1.7756
3.0310
1.5940
1.5940
1.5940
1.7756

1.7756
3.0310
1.5940
1.5940
1.5940
1.7756
1.7756

3.0310
1.5940
1.5940
1.5940
1.7756
1.7756
1.7756

5 5 5 6 6 6 6 5 5 5 5 5 6 6 6 6
6 6 6 5 5 5 5 5

-3.6871
4.4740 -11.9065
-2.6871
3.4740 -11.9065
-0.5196 -0.5938 -11.9065
0.0148
2.2863 -11.9065
-3.2973
3.7509 -9.1096
-1.1116
2.4881 -10.1131
0.0295
2.6424 -8.0224
HEAT_OF_FORM_UPDATED:KCAL/MOL=+0.198610D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.134775D+04
ATOM_X_UPDATED:ANGSTROMS[0024]=
-4.3182 -0.7417 -11.9065
-3.7870
4.5735 -11.9077
-2.5867
3.3744 -11.9050
-0.5216 -0.5906 -11.9057
0.0128
2.2856 -11.9087
-3.2932
3.7483 -9.1128
-1.1123
2.4873 -10.1066
0.0275
2.6428 -8.0247
HEAT_OF_FORM_UPDATED:KCAL/MOL=+0.855545D+02
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.102781D+04
ATOM_X_UPDATED:ANGSTROMS[0024]=
-4.2862 -0.7312 -11.9054
-3.8102
4.5894 -11.9143
-2.5653
3.3591 -11.9068
-0.5556 -0.5331 -11.8911
-0.0191
2.2758 -11.9490
-3.2241
3.7094 -9.1700
-1.1105
2.4621 -9.9766
-0.0076
2.6480 -8.0644
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.107084D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.428360D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-4.2000 -0.7033 -11.9015
-3.8918
4.6229 -11.9309
-2.4361
3.3028 -11.9065
-0.6559 -0.3945 -11.8519
-0.1933
2.2796 -11.9194
-3.0590
3.6140 -9.3002
-1.1197
2.3943 -9.9219
-0.0227
2.6638 -8.0451
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.260150D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.304922D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-4.0121 -0.6563 -11.8970
-3.9632
4.6313 -11.9183
-2.3491
3.2716 -12.0057
-0.8758 -0.2885 -11.7780
-0.3307
2.3554 -11.9725
-2.9582
3.5640 -9.4364
-1.0543
2.2409 -9.7295
-0.0352
2.6610 -8.0401
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.366173D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.354485D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.7432 -0.5892 -11.8833
-4.0231
4.6582 -11.9086
-2.3691
3.2277 -12.0276
-1.1541 -0.1547 -11.6945
-0.3322
2.3626 -12.0256
-2.8569
3.5116 -9.5713

-1.1032
2.1003 -9.6946
0.0031
2.6630 -7.9723
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.448970D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.281140D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.4273 -0.4968 -11.8575
-4.0699
4.6844 -11.9143
-2.4258
3.1784 -12.0428
-1.4518 -0.0276 -11.6516
-0.3148
2.3092 -12.0357
-2.7993
3.4742 -9.6625
-1.1081
2.0189 -9.6546
0.0185
2.6387 -7.9586
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.469131D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.372343D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.4179 -0.3959 -11.8245
-4.0608
4.6543 -11.9512
-2.5969
3.1129 -12.1268
-1.3453
0.3192 -11.6420
-0.3033
2.0851 -11.9921
-2.8176
3.4555 -9.6702
-1.0905
1.9929 -9.6118
0.0538
2.5556 -7.9590
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.508857D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.190418D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.4719 -0.2470 -11.7859
-4.0460
4.6031 -12.0171
-2.6943
3.0144 -12.1442
-1.3591
0.1927 -11.6938
-0.1818
2.2336 -11.9869
-2.7922
3.3784 -9.6554
-1.1297
2.1198 -9.5467
0.0962
2.4844 -7.9474
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.544225D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.246869D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.4262
0.0528 -11.7405
-4.0028
4.5139 -12.1147
-2.7439
2.8406 -12.0789
-1.3544
0.1650 -11.7652
-0.2758
2.3033 -11.9818
-2.9564
3.3914 -9.7552
-1.0429
2.1145 -9.4737
0.2238
2.3981 -7.8677
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.590484D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.143649D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.3934
0.3921 -11.6720
-3.9792
4.4158 -12.2557
-2.8152
2.7102 -12.0645
-1.2620
0.1815 -11.8313
-0.4085
2.2972 -11.9480
-2.9411
3.2817 -9.7529
-1.0917
2.2031 -9.4144
0.3125
2.2979 -7.8388
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.598458D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.184331D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=

-3.4778
0.5675 -11.5339
-4.0296
4.3701 -12.4585
-2.9334
2.6927 -12.0576
-1.1285
0.1894 -11.8637
-0.3306
2.3565 -11.8296
-2.9408
3.2374 -9.6874
-1.0362
2.1831 -9.4250
0.2982
2.1827 -7.9220
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.612014D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.142062D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.4388
0.4418 -11.4825
-4.0576
4.3973 -12.5375
-2.9150
2.7750 -12.0519
-1.1593
0.2538 -11.8615
-0.3102
2.3345 -11.8121
-2.9218
3.2415 -9.6531
-1.1006
2.2056 -9.4329
0.3247
2.1301 -7.9460
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.612684D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.248606D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.3205
0.4714 -11.4330
-4.0432
4.3825 -12.6817
-2.9375
2.7191 -11.9422
-1.2404
0.3485 -11.8394
-0.3072
2.3852 -11.8203
-2.9801
3.2607 -9.6738
-1.1547
2.2036 -9.4081
0.4050
2.0086 -7.9791
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.631674D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.912965D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.3367
0.4678 -11.3015
-4.0540
4.3485 -12.7563
-2.9068
2.7922 -11.9391
-1.1810
0.3299 -11.8804
-0.3127
2.4373 -11.7636
-3.0258
3.2786 -9.6491
-1.1325
2.1943 -9.4381
0.3708
1.9310 -8.0495
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.638207D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.104853D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.2621
0.5466 -11.1369
-4.0501
4.2756 -12.8409
-2.9131
2.8156 -12.0114
-1.1410
0.3597 -11.9208
-0.3193
2.4762 -11.7140
-3.0680
3.3169 -9.5763
-1.1939
2.1918 -9.4419
0.3689
1.7971 -8.1354
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.648346D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.106744D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.1594
0.6016 -10.9525
-4.0469
4.1944 -12.9987
-2.8891
2.8854 -11.8933
-1.0782
0.3870 -11.9453
-0.3491
2.5376 -11.6866

-3.1011
3.3608 -9.5651
-1.2846
2.1843 -9.4410
0.3297
1.6284 -8.2952
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.653988D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.154023D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0058
0.5790 -10.8738
-4.0310
4.0815 -13.1095
-2.8327
2.9515 -11.7862
-1.0466
0.4146 -11.8760
-0.3884
2.6241 -11.7102
-3.1369
3.5322 -9.4918
-1.4037
2.1371 -9.4294
0.2664
1.4594 -8.5007
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.656503D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.187770D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9205
0.5787 -10.7529
-4.0166
3.9953 -13.1368
-2.8538
2.9714 -11.7826
-1.0062
0.4645 -11.8697
-0.3726
2.7060 -11.6840
-3.1730
3.6568 -9.5656
-1.5481
2.1563 -9.3381
0.3123
1.2505 -8.6479
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.665319D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.122580D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9369
0.5669 -10.7497
-4.0095
3.9895 -13.1042
-2.8668
2.9651 -11.8292
-1.0101
0.5077 -11.8370
-0.3725
2.7091 -11.6686
-3.1112
3.6251 -9.5878
-1.5245
2.1310 -9.3182
0.2529
1.2851 -8.6830
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.672030D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.918797D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9817
0.5592 -10.7261
-4.0199
3.9567 -13.2228
-2.8317
2.9807 -11.8154
-0.9945
0.5496 -11.7942
-0.3965
2.7518 -11.6624
-3.0847
3.6244 -9.5036
-1.5161
2.1043 -9.3042
0.2464
1.2528 -8.7489
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.688227D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.116293D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9937
0.5432 -10.7406
-4.0118
3.8970 -13.2566
-2.7858
3.0104 -11.8102
-0.9578
0.5751 -11.6518
-0.4289
2.8092 -11.6475
-3.0822
3.6663 -9.4853
-1.5801
2.1160 -9.2672
0.2616
1.1624 -8.9184
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.694072D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.138035D+03

ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0007
0.5658 -10.7281
-4.0103
3.8957 -13.2460
-2.8094
3.0179 -11.8265
-0.9185
0.5665 -11.6050
-0.4151
2.8210 -11.6494
-3.0897
3.6720 -9.4931
-1.5707
2.0823 -9.2653
0.2358
1.1584 -8.9641
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.704440D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.107043D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0087
0.5750 -10.7423
-4.0070
3.8850 -13.2379
-2.8087
3.0298 -11.8303
-0.8934
0.5609 -11.5460
-0.4233
2.8329 -11.6514
-3.0972
3.6760 -9.5029
-1.5952
2.0930 -9.2521
0.2548
1.1270 -9.0148
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.722572D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.951679D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0211
0.6013 -10.7653
-4.0105
3.8611 -13.2394
-2.8051
3.0608 -11.8256
-0.8397
0.5607 -11.4164
-0.4479
2.8589 -11.6554
-3.1073
3.6824 -9.5242
-1.6219
2.0941 -9.2380
0.2748
1.0602 -9.1133
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.728434D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.136166D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0463
0.6873 -10.8094
-4.0570
3.8254 -13.2809
-2.8185
3.1167 -11.8328
-0.7447
0.5992 -11.1533
-0.5063
2.9110 -11.6535
-3.1114
3.6751 -9.5766
-1.6389
2.0771 -9.2249
0.3444
0.8877 -9.2461
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.734303D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.104572D+03
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0200
0.7109 -10.8152
-4.0844
3.8393 -13.2972
-2.8238
3.1157 -11.8307
-0.7720
0.5821 -11.2371
-0.5281
2.8900 -11.6413
-3.1030
3.6792 -9.5825
-1.6264
2.0667 -9.2244
0.3789
0.8955 -9.1492
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.736902D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.462072D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0329
0.6941 -10.8352
-4.0825
3.8360 -13.2893
-2.8337
3.1062 -11.8655
-0.7689
0.5700 -11.2425

-0.5217
2.8972 -11.6306
-3.1007
3.6991 -9.5562
-1.5960
2.0673 -9.2073
0.3577
0.9096 -9.1511
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.738551D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.362618D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0293
0.7198 -10.8705
-4.1090
3.8369 -13.2989
-2.8713
3.1130 -11.8615
-0.7468
0.5737 -11.2065
-0.5288
2.8881 -11.6155
-3.0809
3.6768 -9.5657
-1.5600
2.0947 -9.2270
0.3475
0.8765 -9.1320
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.739904D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.346163D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-3.0111
0.7398 -10.9246
-4.1320
3.8125 -13.3114
-2.8915
3.1058 -11.8491
-0.7194
0.5672 -11.1948
-0.5738
2.9065 -11.6021
-3.0443
3.7013 -9.5540
-1.5331
2.1216 -9.2385
0.3266
0.8248 -9.1030
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.741077D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.254625D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9742
0.7787 -10.9672
-4.1688
3.7940 -13.3308
-2.9519
3.0934 -11.8473
-0.6841
0.5804 -11.1842
-0.5914
2.9215 -11.5986
-3.0210
3.7263 -9.5444
-1.4875
2.1489 -9.2550
0.3002
0.7362 -9.0502
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.741718D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.180330D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9501
0.7936 -10.9935
-4.1868
3.7864 -13.3256
-2.9819
3.0953 -11.8359
-0.6538
0.5805 -11.1860
-0.5945
2.9227 -11.6242
-3.0203
3.7347 -9.5390
-1.4546
2.1703 -9.2655
0.2633
0.6961 -9.0079
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742085D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.199436D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9132
0.7966 -10.9961
-4.1989
3.7754 -13.3269
-3.0081
3.1058 -11.8191
-0.6248
0.5902 -11.1973
-0.5938
2.9198 -11.6519
-3.0241
3.7409 -9.5268
-1.4247
2.1962 -9.2821
0.2090
0.6547 -8.9773
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742261D+03

GRADIENT_UPDATED:KCAL/MOL/ANG=+0.137046D+02
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.9016
0.8066 -11.0157
-4.2104
3.7804 -13.3245
-3.0301
3.1115 -11.8099
-0.5955
0.5846 -11.1822
-0.6058
2.9164 -11.6705
-3.0213
3.7367 -9.5270
-1.4011
2.2091 -9.2964
0.1872
0.6341 -8.9514
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742365D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.764010D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8908
0.8079 -11.0149
-4.2125
3.7840 -13.3300
-3.0419
3.1133 -11.8048
-0.5809
0.5832 -11.1798
-0.6147
2.9127 -11.6725
-3.0156
3.7396 -9.5251
-1.3987
2.2110 -9.3024
0.1766
0.6278 -8.9481
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742458D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.699715D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8852
0.8028 -11.0114
-4.2099
3.7953 -13.3303
-3.0505
3.1085 -11.8022
-0.5700
0.5844 -11.1805
-0.6214
2.9070 -11.6773
-3.0090
3.7425 -9.5246
-1.4045
2.2061 -9.3082
0.1719
0.6329 -8.9432
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742550D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.748439D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8707
0.8008 -11.0102
-4.2127
3.8133 -13.3294
-3.0702
3.1020 -11.7988
-0.5427
0.5869 -11.1785
-0.6357
2.8993 -11.6931
-2.9994
3.7504 -9.5256
-1.4082
2.2010 -9.3183
0.1610
0.6256 -8.9236
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742595D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.668531D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8692
0.7913 -10.9976
-4.2073
3.8403 -13.3218
-3.0724
3.0941 -11.8017
-0.5235
0.5872 -11.1772
-0.6453
2.8863 -11.7075
-2.9950
3.7585 -9.5330
-1.4352
2.1756 -9.3177
0.1691
0.6462 -8.9211
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742633D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.318911D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8740
0.7929 -11.0048
-4.2112
3.8327 -13.3210
-3.0681
3.0945 -11.8043

-0.5310
0.5893 -11.1779
-0.6405
2.8891 -11.7013
-2.9945
3.7586 -9.5337
-1.4315
2.1800 -9.3125
0.1720
0.6423 -8.9220
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742644D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.403382D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8731
0.7945 -11.0067
-4.2148
3.8291 -13.3191
-3.0666
3.0956 -11.8063
-0.5322
0.5914 -11.1779
-0.6388
2.8908 -11.7007
-2.9943
3.7594 -9.5367
-1.4297
2.1815 -9.3087
0.1706
0.6372 -8.9215
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742650D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.383730D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8721
0.7942 -11.0082
-4.2175
3.8292 -13.3174
-3.0660
3.0950 -11.8071
-0.5302
0.5937 -11.1774
-0.6381
2.8902 -11.7030
-2.9927
3.7608 -9.5375
-1.4304
2.1811 -9.3074
0.1685
0.6354 -8.9197
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742664D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.279964D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8669
0.7933 -11.0105
-4.2286
3.8330 -13.3106
-3.0643
3.0911 -11.8125
-0.5209
0.6015 -11.1738
-0.6376
2.8886 -11.7102
-2.9855
3.7662 -9.5436
-1.4365
2.1769 -9.3014
0.1616
0.6289 -8.9148
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742671D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.195165D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8657
0.7929 -11.0106
-4.2289
3.8336 -13.3093
-3.0644
3.0908 -11.8121
-0.5208
0.6002 -11.1743
-0.6373
2.8890 -11.7101
-2.9860
3.7652 -9.5440
-1.4348
2.1788 -9.3037
0.1593
0.6291 -8.9135
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742681D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.214844D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8635
0.7918 -11.0103
-4.2333
3.8354 -13.3044
-3.0619
3.0882 -11.8147
-0.5205
0.6002 -11.1744
-0.6345
2.8902 -11.7098
-2.9856
3.7645 -9.5472
-1.4341
2.1810 -9.3052
0.1547
0.6282 -8.9116

HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742688D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.187089D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8613
0.7907 -11.0109
-4.2390
3.8407 -13.2983
-3.0603
3.0840 -11.8184
-0.5171
0.5985 -11.1739
-0.6323
2.8899 -11.7095
-2.9849
3.7648 -9.5505
-1.4345
2.1822 -9.3083
0.1506
0.6287 -8.9079
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742690D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.114257D+01
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8619
0.7911 -11.0123
-4.2412
3.8426 -13.2963
-3.0592
3.0832 -11.8203
-0.5172
0.5957 -11.1722
-0.6308
2.8897 -11.7080
-2.9868
3.7635 -9.5511
-1.4326
2.1842 -9.3102
0.1511
0.6295 -8.9072
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.742692D+03
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.572916D+00
ATOM_X_UPDATED:ANGSTROMS[0024]=
-2.8623
0.7909 -11.0128
-4.2413
3.8430 -13.2962
-3.0591
3.0834 -11.8205
-0.5172
0.5958 -11.1720
-0.6305
2.8889 -11.7084
-2.9873
3.7637 -9.5512
-1.4330
2.1840 -9.3093
0.1521
0.6298 -8.9072
####################################
#
#
#
Final SCF results
#
#
#
####################################
HEAT_OF_FORMATION:KCAL/MOL=-0.742692D+03
ENERGY_ELECTRONIC:EV=-0.885493D+04
ENERGY_NUCLEAR:EV=+0.679877D+04
GRADIENT_NORM:KCAL/MOL/ANGSTROM=+0.572916D+00
POINT_GROUP=Cs
DIPOLE:DEBYE=+0.119111D+02
DIP_VEC:DEBYE[3]= +0.83218D+01 -0.74664D+01 +0.41079D+01
AREA:SQUARE ANGSTROMS=+0.252809D+03
VOLUME:CUBIC ANGSTROMS=+0.326555D+03
IONIZATION_POTENTIAL:EV=+0.655878D+01
SPIN_COMPONENT=+0.000000D+00
TOTAL_SPIN=+0.000000D+00
NUMBER_SCF_CYCLES=55
NUM_ALPHA_ELECTRONS=0
NUM_BETA_ELECTRONS=0
CPU_TIME:SEC=+0.290115D+03
MOLECULAR_WEIGHT:AMU=+0.152160D+04
TOTAL_ENERGY:EV=-0.205617D+04
ATOM_X_OPT:ANGSTROMS[0024]=
-2.8623
0.7909 -11.0128
-4.2413
3.8430 -13.2962
-3.0591
3.0834 -11.8205

-0.5172
0.5958 -11.1720
-0.6305
2.8889 -11.7084
-2.9873
3.7637 -9.5512
-1.4330
2.1840 -9.3093
0.1521
0.6298 -8.9072
ATOM_CHARGES[0008]=
-2.45713 -2.73245 +5.43813 +3.43652
GRADIENTS:KCAL/MOL/ANGSTROM[0024]=
-0.2060 -0.0338 0.0685 -0.0766
5 0.1191
-0.0929 -0.0375 0.1041 0.2551
0 -0.1719
-0.0313 -0.1443 0.1403 0.0198
OVERLAP_MATRIX[002628]=
# Lower half triangle only
1.0000 0.0000 1.0000 0.0000
0 1.0000
0.0000 0.0000 0.0000 0.0000
0 0.0000
1.0000 0.0000 0.0000 0.0000
0 0.0000
0.0000 0.0000 0.0000 0.0000
0 0.0000
0.0000 0.0000 0.0000 0.0000
1 -0.0203
0.0173 -0.0012 -0.0382 -0.0231
2 -0.0729
-0.0184 0.0160 -0.0768 0.0246
9 0.2172
0.0194 -0.0768 -0.0354 0.1168
1 -0.0982
0.2172 -0.0430 -0.0676 0.0254
0 0.0000
1.0000 -0.0203 0.0729 -0.0194
5 0.0472
0.0000 0.0000 0.0000 0.0000
4 -0.0550
-0.0009 -0.0136 -0.0400 0.0036
0 1.0000
-0.0012 -0.0160 0.0354 0.0655
6 0.0000
0.0000 0.0000 0.0000 0.0000
8 0.0562
0.0345 -0.0400 0.0300 0.0696
0 0.0000
0.0000 0.0000 1.0000 -0.0231
6 -0.0276
0.0690 -0.0030 0.0000 0.0000
0 0.0000
1.0000 0.1482 -0.0411 0.4788
1 -0.0485
0.2703 0.3371 -0.2166 0.4208
4 1.0000
0.0411 0.4593 0.0533 -0.0188
1 -0.3371
0.3757 0.1330 -0.2583 0.1894
0 1.0000
-0.4788 0.0533 -0.1570 0.2187
2 0.2166
0.1330 0.4972 0.1660 0.1544

-2.45725 -2.80564 +4.36231 -2.78449

-0.0881 -0.0453 -0.0734

0.1008 -0.003

0.1059

0.2080 -0.1095 -0.0766

0.069

0.0000

1.0000

0.0000

0.0000

0.000

1.0000

0.0000

0.0000

0.0000

0.000

0.0000

0.0000

0.0000

1.0000

0.000

0.0000

1.0000

0.0000

0.0000

0.000

1.0000

0.0030 -0.0399

0.0884 -0.066

1.0000

0.0399

0.0602

0.1312 -0.098

0.0000

1.0000 -0.0884

0.1312 -0.170

0.0705

0.0000

0.0000

1.0000

0.066

-0.0655 -0.0562 -0.0768

0.0000

0.000

0.0676 -0.0150 -0.0550 -0.0243

0.034

1.0000

0.0173

0.0184

0.0768 -0.025

0.0000

0.0000

0.0000

0.0000

-0.0243 -0.0136 -0.0531

0.000

0.0300 -0.027

0.0000

1.0000 -0.0382

0.0768 -0.116

0.0690

0.0000

0.0000

0.0000

0.000

-0.0246 -0.0705

0.0768

0.0472

0.003

0.0000

0.0000

0.000

0.0000

0.0000

-0.1687 -0.2805
0.0715

0.3039

0.0171 -0.1238 -0.199

0.1197 -0.1953 -0.156

-0.0498 -0.1103

0.0058 -0.0160

0.313

0.1601 -0.1666

0.0694 -0.0824

0.000

-0.0546 -0.0160 -0.0672

0.0694

0.1070

0.2235

0.0746

0.018

0.1791

0.000

0
4
4
2
0
0
9
0
8
0
4
6
0
8
1
4
6
3
7
9
5
8
4
8
9
3
2
1
3
9

0.0000
1.0000
-0.0160
-0.4208
0.0000
0.0000
-0.1262
0.0917
-0.2326
-0.0367
0.0216
-0.0392
-0.2196
0.0058
1.0000
-0.1238
0.1197
0.1666
0.0000
0.0000
0.0917
0.0277
-0.0449
0.0312
0.0000
1.0000
-0.3271
-0.1564
0.0000
0.0000
0.5240
-0.0436
-0.0092
0.0060
0.0358
0.0019
0.0463
0.0505
0.0050
-0.0213
-0.0332
0.0634
0.0531
-0.0033
0.0239
-0.0080
-0.0621
-0.0307
0.0200
0.3418
-0.0049
0.0159
0.0628
-0.0883
-0.0200
0.0698
-0.0080
-0.0009
-0.0221
-0.0011

0.1687 -0.0188
-0.2583

0.1660

0.2187

0.3868 -0.0925 -0.0216 -0.1698

0.2602 -0.0317

0.2565 -0.0513

0.0546

0.0925

0.069

0.0000

1.0000 -0.2805

0.0668

0.0715 -0.1894 -0.1544

0.0317 -0.0134 -0.2196

0.107

0.0000

0.0000

0.0000

0.0000

1.0000

0.016

0.1163 -0.0194

0.0277

0.1783

0.3039 -0.1601 -0.0694 -0.079

-0.0486 -0.0449

0.0310

0.0000

0.0000

-0.0058

0.1698 -0.1262 -0.0194 -0.0014

0.0672

-0.1070 -0.2565
0.0000

0.0000

0.2263 -0.2045

0.0498

0.0799

0.251

0.0171

0.0000

0.0475 -0.039

0.1103

0.0000

0.000

0.2263 -0.021

0.1070 -0.0486 -0.2478

0.0312 -0.2343

0.0000

0.0160 -0.0746 -0.251

1.0000 -0.1991

0.000

0.0318 -0.1953 -0.0694 -0.2235

0.0513 -0.232

0.0000

0.0000

0.0000

0.0000

0.0000

0.000

-0.0485 -0.3131 -0.0182

0.0160

0.0668

0.1783 -0.0218

0.031

0.0824 -0.1791 -0.0694 -0.0367

0.0310 -0.2343 -0.1907

0.050

0.0000

0.0000

-0.0352 -0.1907

-0.0356
0.0004

0.0000

0.0000

0.0000

0.3266 -0.0447 -0.1895

0.0000

1.0000

0.169

0.0037 -0.0547

0.0000

0.010

0.0018 -0.0010 -0.0016 -0.0027

0.0230 -0.0476 -0.0225 -0.0883

0.0168 -0.0283 -0.0033

0.0105

0.1403 -0.137

1.0000 -0.5240 -0.1944

0.0206 -0.0106 -0.0602

0.0732 -0.047

0.0092

0.0239

0.0326 -0.1403 -0.1262

0.3048 -0.0794

0.0588

0.1274

0.0000

1.0000

0.0436

0.0567

0.0024 -0.0231

0.3404

0.0092

0.0732 -0.0401

-0.0147 -0.0258

0.1373

0.3048 -0.1130

0.0778

-0.1202

0.0000

1.0000

0.0000

0.0356

-0.0386 -0.0284 -0.0033 -0.0060 -0.0479

0.056

0.100

0.4824 -0.003
0.0418

0.014

0.1081

0.058

0.0463 -0.0038

0.483

0.0418 -0.0035 -0.003

0.0042

0.0239 -0.0358 -0.0794

0.0778

0.1650 -0.0013

0.0588

0.0000

0.0000

1.0000

0.3266 -0.0505 -0.053

-0.0241

0.0707

0.0088 -0.0798

0.0000

0.0004 -0.0050 -0.0144

0.090

0.003

-0.0004 -0.0045 -0.0032

0.0019 -0.1005 -0.1081

0.0013 -0.151

-0.0248 -0.0063

0.0000

1.0000 -0.044

0.0000

0.0000

0.0000

7 -0.0168
0.0033
3 -0.0239
0.0049
8 -0.0902
-0.0221
0 0.0000
1.0000
1 -0.0119
-0.0010
2 -0.0476
-0.0634
0 0.0000
0.0000
4 0.0088
0.0496
5 -0.0041
0.0064
6 0.0536
-0.0460
0 1.0000
-0.0547
3 -0.0027
-0.0326
3 -0.1274
0.1202
0 0.0000
0.0000
4 -0.0707
0.0101
7 0.0329
0.0311
9 0.0293
-0.1834
3 -0.1623
-0.1473
2 0.0407
0.0803
5 0.0434
0.0767
3 0.0235
0.0253
7 0.0000
1.0000
3 -0.0812
0.0274
3 0.0406
0.0558
8 0.0322
-0.1645
0 1.0000
0.0707
3 -0.0457
-0.1778
4 -0.0322
0.0026
5 0.1525
0.4517
0 1.0000
0.0101

-0.3418 -0.0241 -0.3963

-0.0009

0.0496

0.0075

0.0018

0.0039 -0.0074 -0.0041 -0.0127

0.0230

0.0332 -0.058

0.0000

0.0000

0.0000

0.0707

0.0615

0.1563 -0.005

-0.0491 -0.0548

0.0615

0.0716 -0.0530

-0.1895

0.0283 -0.0024

0.0386

-0.0092

0.0080 -0.0159 -0.0004 -0.0074 -0.0013

0.021

0.000

0.0064

0.003

0.0621 -0.0628 -0.0011 -0.0548

0.0463

0.0536

0.0524

0.000

0.0000

0.0000

0.0000

0.0037

0.0033

0.0231

0.028

-0.0051

0.1960

0.0402 -0.0016 -0.0239

1.0000

0.0147 -0.0042 -0.004

0.0028

0.0103 -0.0225 -0.0588

0.0307

0.0883 -0.0248

0.071

0.0508

0.0000

0.0000

0.0000

0.000

-0.0206 -0.3404

0.0000

0.0000

0.0033 -0.0798

0.0000

0.0075 -0.0119

0.0402 -0.393

0.0032

0.0103

0.0150 -0.088

0.0524

0.0508

0.1403

0.0000

0.000

0.0000

0.0000

1.0000

0.0352

0.2270

0.213

-0.0542 -0.0848 -0.0510

0.1635

0.0030

0.1038 -0.0274

0.045

-0.0140 -0.0082 -0.0187

0.1481

0.5070 -0.0406

0.0258 -0.0239 -0.0032 -0.0127

-0.0588 -0.0063 -0.0530
0.0000

0.0000

-0.0023 -0.0508
-0.0311

0.1696 -0.0253

0.314

0.5128 -0.1199 -0.3141

0.007

1.0000 -0.2270 -0.0803 -0.3393

-0.1063 -0.1038 -0.2855

-0.5070 -0.2328
0.4858

0.0234

0.1449

0.035

0.1069 -0.1778 -0.0903 -0.1276

0.025

0.0558 -0.0322

0.0235 -0.0135 -0.0120

0.0322 -0.0075 -0.0303 -0.0785

-0.2134 -0.3393 -0.0384

0.1125

0.1058 -0.1662

0.002

0.0026 -0.0064

0.335

0.0803

0.0383

0.025
0.057

0.1069

0.0907

0.0470

0.0679

0.0434 -0.0067

0.0252

0.4593

0.0026

0.0519

0.0023

0.0010

0.0153

0.3317 -0.512

0.1525 -0.0608 -0.0064 -0.0518

0.0507

0.0107

0.0000

0.000

0.1125

0.1058

0.2456

0.0050

0.1343 -0.0995

0.1262

0.080

0.0470

0.0407 -0.0764

0.0112

0.0747 -0.0030

0.0434 -0.023

0.4623 -0.0144

0.3344

0.0263 -0.0268

0.0023

0.1199 -0.007

-0.0646 -0.0152 -0.1244

0.3068 -0.0064

0.0000

0.0000

0.000

0.0435 -0.0014 -0.0559

0.024

-0.1449

0.1662 -0.0050 -0.2438

1
9
3
0
1
8
3
0
8
3
4
5
3
0
8
9
0
3
8
7
0
1
4
2
2
9
1
0
9
8

0.0329
0.0903
-0.0235
-0.0519
0.0608
0.0646
0.0000
1.0000
-0.0808
0.0311
0.0293
0.0135
0.0785
0.0064
0.0000
0.0000
0.0457
0.0910
0.0171
0.0018
-0.0080
-0.1623
0.0000
0.0000
-0.1262
-0.0559
-0.0369
-0.0046
0.0462
0.0034
0.1849
-0.3113
1.0000
0.1635
-0.0187
-0.0767
-0.0235
-0.3317
-0.0107
0.0064
0.0000
0.0000
-0.1115
-0.0046
0.0323
0.0526
0.3344
0.1819
0.0150
-0.0229
-0.0524
1.0000
0.1758
-0.0426
-0.0159
0.4831
-0.0519
0.1797
0.1299
0.3203

-0.0679

0.0764

0.0372

0.0686 -0.0032 -0.0369 -0.0626

0.314

0.0144

0.0854

0.0184

0.0495 -0.0058 -0.0785 -0.3141

0.030

0.0708

0.000

0.0623 -0.0169 -0.1063

-0.0542 -0.0352 -0.0803 -0.1343

0.1276 -0.0434 -0.0112
-0.0023 -0.3344
0.0152 -0.0169
0.0000

0.0686

0.0436

0.0435 -0.0725

0.0000

0.0968 -0.115

0.0155 -0.0647 -0.0046 -0.049

0.0184 -0.3949 -0.0418

0.0462 -0.0052

0.007

0.1703 -0.0091

0.1345

0.0000

0.000

0.0995 -0.0014

0.096

0.0239

1.0000 -0.0848 -0.0407 -0.0383

-0.0227 -0.0140 -0.0255

0.0067 -0.0747 -0.0032 -0.0647 -0.016

-0.1834

0.0120 -0.0010 -0.0263

-0.0026

0.0518

0.1244 -0.1063 -0.0091

0.0000

0.0000

0.0000

-0.1151

0.0000

0.0000

0.0495 -0.0418
0.0848

0.1515

0.003

0.1849 -0.010

1.0000 -0.0510 -0.0803 -0.025

0.0910 -0.0583 -0.0699 -0.0082 -0.0434 -0.0252

0.003

0.0171 -0.0008 -0.0200 -0.0023 -0.0023 -0.0153

0.0268 -0.005

0.1779 -0.0262 -0.1473

0.0064 -0.0507 -0.3068

0.0708

0.023

0.0137

0.0000

0.0000

0.0000

0.000

0.1063

0.0812 -0.0803

0.0241 -0.0808 -0.0227 -0.0699

0.144

0.0000

-0.0573 -0.0434 -0.0626 -0.0498

0.0000

0.0000

0.0018 -0.0200 -0.0374 -0.050

-0.0023 -0.0785 -0.0052 -0.0080 -0.0262 -0.3890 -0.0311 -0.335

0.0436

0.1345 -0.0105

0.0137 -0.3735

0.0000

0.0000

0.0000

0.1098 -0.0094

-0.0334

0.0000

0.0000

0.000

1.0000

0.0231 -0.0103

0.2443

0.120

0.0041

0.0426 -0.0027

0.1271

0.005

0.1662

0.0159

0.1506

0.5023 -0.0270

0.019

0.0013 -0.0459

0.0588

0.0301 -0.0058 -0.0117 -0.009

0.0608 -0.1291

-0.0020 -0.0007
0.0058

0.0232 -0.1943

0.0721

0.1779

0.0103

0.2417

0.0234

0.0115 -0.0187

0.0785

0.0035 -0.1631

-0.0060 -0.0201

0.0112

0.0245

0.1228

0.0460 -0.1079

0.3300 -0.0154 -0.0051

0.0920 -0.0643 -0.0272 -0.0190

-0.0247 -0.1172

0.0864

0.0674 -0.0532

0.0912 -0.0475

0.0000

0.0219

0.047

0.0009

0.011

0.0034 -0.001
0.0989

0.045

0.1943 -0.106
1.0000 -0.244

3
5
8
9
1
2
8
7
1
3
9
8
0
2
4
0
2
9
5
7
6
3
4
5
9
8
4
6
2
4

0.0234
-0.3130
0.1329
0.0103
-0.1900
-0.0920
-0.0163
0.0674
0.0912
-0.0456
0.1084
0.1319
-0.0271
-0.1288
-0.0064
0.0878
0.0562
0.0052
-0.0314
0.0912
0.0836
0.0149
-0.0222
0.0293
-0.0694
0.1451
0.0015
0.0259
-0.0642
0.0000
0.0149
-0.0027
-0.0203
0.1136
0.0189
0.0105
-0.0064
0.0343
0.0896
0.0000
-0.1399
-0.0500
0.0293
0.1136
0.0189
-0.0549
-0.0072
-0.0378
-0.0058
-0.0820
-0.0111
0.1774
-0.1002
-0.0081
0.0608
0.1451
0.0015
-0.0064
-0.0737
-0.0058

-0.2732

0.0916

0.0111 -0.0216 -0.1774

0.0027

0.0034

0.0068

0.1002

-0.0051 -0.1453

0.2826

0.0090 -0.0588

0.0152

0.0027

0.003

0.0335 -0.1506 -0.0060

0.426

0.1797 -0.1423 -0.117

0.0243 -0.0611

0.0931 -0.0721

0.1299

0.1950 -0.1189 -0.095

0.0947 -0.1035

0.0000

0.0000

1.0000 -0.1201

0.0115 -0.273

0.0111 -0.1271 -0.1631

0.0103 -0.353

-0.0020

0.1399

0.0468

-0.1483

0.0081

0.0034 -0.5023 -0.0201 -0.1900 -0.1500

-0.0608 -0.0051 -0.0301

0.0920 -0.1179

0.0279

0.0674 -0.1779

0.3203 -0.1189 -0.0500 -0.1060

0.0000

0.0000

0.0000

1.0000 -0.1115

-0.0500 -0.1410

0.0212

0.0054 -0.0245 -0.0027

-0.0031 -0.0003 -0.0270 -0.0112

-0.0007 -0.0058

0.023

0.0169 -0.004
0.0845

0.110

0.0187 -0.0916 -0.131

0.0920 -0.0237

0.0271

0.006

0.1525 -0.020

0.0643

0.0163 -0.0169 -0.0435

0.0277

0.002

0.0608

0.0247

0.0951

0.1060 -0.0317 -0.0325

0.0953

0.105

0.0000

0.0000

0.0000

1.0000 -0.0046 -0.0864 -0.0111

0.002

0.0057 -0.0011 -0.1062

-0.0045

0.0323 -0.0460 -0.0034

0.1288 -0.022

0.0005

0.0192 -0.3300

0.0051

0.0064 -0.0200 -0.356

-0.1668 -0.0117

0.0272 -0.0674

0.0041

0.0277

0.0037

0.1172 -0.0912 -0.0845 -0.0325

0.1336

0.0156 -0.073

-0.1291
0.0000

0.0000

0.0000

1.0000 -0.0334 -0.0009

0.021

0.0057 -0.0703 -0.1362 -0.0042

0.0526

0.1079 -0.0068

0.148

0.0879 -0.0072 -0.0037

0.3344

0.0154

0.1453 -0.0878 -0.069

0.1787

0.0148 -0.0092

0.0190 -0.0243 -0.0562

0.0022

0.0089

0.0219 -0.1228

0.0456 -0.1103

0.0953

0.0156 -0.145

0.0000

0.0000

0.0000

0.0000

1.0000

0.0000

0.0000

0.029

-0.0468 -0.1410 -0.0011 -0.1362

0.0000

0.1787 -0.2584 -0.0129

0.109

0.0239 -0.0164 -0.0020 -0.003

-0.0031 -0.0045 -0.0072 -0.0906 -0.0359

0.0105

0.029

0.1819

0.0051 -0.282

0.0150 -0.0674

0.0611 -0.005

-0.0378

0.0069 -0.0532

0.0479 -0.0912 -0.0947

0.0314

0.105

-0.0377

0.0752

0.0000

0.0000

0.000

0.0000

0.0000

0.0000

0
4
5
9
5
0
8
0
1
5
0
2
1
7
6
4
2
5
7
7
0
1
4
8
3
2
0
0
0
0

0.0000
1.0000
-0.1664
-0.0007
0.0058
-0.0989
0.0532
-0.0931
0.1035
-0.0912
0.0000
0.0000
0.0042
0.2008
0.0045
0.0025
0.0952
-0.0814
0.2478
-0.1218
0.0465
0.2071
1.0000
-0.2524
-0.0123
-0.0330
0.0903
0.1074
0.1539
0.1805
0.2021
-0.0929
0.2532
0.0104
-0.2495
-0.1684
0.0130
0.0259
0.0921
0.0977
-0.1742
0.0396
0.2385
-0.0798
0.0605
0.0000
0.1991
0.0086
0.0296
0.0259
0.0921
-0.3322
-0.4228
0.2021
-0.0502
0.0510
0.0000
1.0000
0.0043
0.0010

-0.0094 -0.1758 -0.0152 -0.0111

0.0010 -0.0335 -0.0034 -0.0003

0.0212 -0.1062 -0.0042 -0.016

0.0005 -0.0037 -0.0359

-0.0090

0.0051 -0.0007 -0.1668

-0.0674

0.0259

0.0343

0.0089 -0.0532

0.0531 -0.0524

0.047

-0.0642

0.0896 -0.0820

0.0752 -0.0510

0.0000

0.0000

0.000

0.0000

0.0000

0.0000

1.0000

0.1062

0.2524

0.2460

0.300

0.0433

0.1957

0.1642

0.0001

0.0123 -0.0072

0.0174

0.001

-0.0027 -0.0019

0.0367

0.1687 -0.0933

0.0331

0.147
0.086

-0.0527

0.0148 -0.0129

0.004

0.2606

0.1494 -0.022

0.1083 -0.1633

0.2832

0.3322 -0.0705 -0.1429

0.1058 -0.1414 -0.1242

0.4228

0.0060 -0.1583

0.3851 -0.3914

0.0600 -0.0056

0.1968 -0.2093 -0.2560

0.0386 -0.0927

0.1671

0.2461 -0.139

0.0529 -0.1946 -0.0537 -0.345

0.0674 -0.1273 -0.1317

0.0019 -0.0268 -0.0308

0.0259

0.055

0.0111 -0.168

-0.2999

0.0820

0.0178 -0.1767

0.0921 -0.0064

0.1633

-0.1400

0.1623

0.1004

0.1384

0.1414

0.3434 -0.059

0.1481 -0.0526 -0.0660 -0.3851

0.2028

0.3277 -0.050

0.2248
-0.0392

0.0291 -0.0676

-0.1317 -0.1240

0.1060

0.325

0.0000

1.0000 -0.2460 -0.2093

0.207

0.0741

0.0622

0.0072

0.0386

0.0095

0.054

0.2251

0.0182

0.0017

0.0012

0.0933

0.1074

0.1659

0.086

0.1334

0.0864 -0.2832

0.1539

0.1475 -0.3131 -0.1382

0.106

-0.0195

0.1242 -0.0594

0.3588

0.1775

0.0856 -0.0526

0.130

0.3914

0.3277

0.0510

0.2512

0.0291

0.0399

0.009

0.0000

1.0000 -0.3008 -0.2560 -0.2495

0.1065 -0.0034

0.008

0.1921

-0.1317 -0.0174 -0.0927

-0.2606 -0.2999
0.1805 -0.3131

0.0547 -0.0993 -0.0143 -0.0502 -0.014

0.1659 -0.1787 -0.0578 -0.1378

0.0464

0.076
0.106

0.0472

0.0614

0.0145

0.1827 -0.0251

0.1775 -0.1933 -0.0068

0.0839

0.0502

0.0737 -0.0526 -0.060

0.5174

0.0005

0.2457

0.0614 -0.2498

0.0291

0.0000

0.000

0.0042 -0.1671

0.1684

0.0034 -0.1577 -0.1782

0.0056

0.184

-0.0019 -0.0130

0.0143 -0.0034

0.0007

0.0061 -0.0088 -0.003

2
5
9
2
0
9
1
3
6
7
0
9
2
4
1
4
0
5
2
8
6
4
0
9
2
9
1
2
0
1

0.0331
-0.0820
0.1400
0.1382
-0.0856
0.0068
-0.0005
-0.4041
1.0000
0.2008
0.0045
0.0268
-0.0178
-0.0921
-0.1060
-0.0145
-0.0839
0.1386
-0.0504
-0.0744
1.0000
0.0433
0.0025
0.0308
0.1767
-0.0977
0.1742
-0.1827
-0.0502
0.0157
-0.0018
-0.0684
0.0000
1.0000
0.0180
-0.0027
-0.0814
-0.0921
-0.1060
-0.0396
-0.2385
-0.0737
0.2498
-0.0489
0.0000
0.0000
0.2179
0.0180
0.0012
0.0007
-0.0109
-0.1218
0.0465
0.0660
0.0676
-0.0605
0.0000
0.0000
0.1061
0.0553

-0.0867

0.0578 -0.0347 -0.0708

-0.0614 -0.0821
0.0565

0.1386

0.0806 -0.1151 -0.0246 -0.070

0.1928 -0.1121

0.1185

0.0157 -0.1323

0.0018 -0.0056 -0.2532 -0.251

-0.0504 -0.0018 -0.0489

0.0075

0.0000

0.0531

0.0060

0.092

0.0000

0.0000

0.000

-0.0674

0.1317 -0.0088 -0.1782

0.0225 -0.0514

0.0963

0.027

-0.0259

0.0502

0.0007

0.0205

0.0144 -0.0171 -0.0099

0.147

0.1378 -0.0708

0.0677

0.1173 -0.1191 -0.0323 -0.1429 -0.162

0.1928 -0.0592 -0.0010 -0.1074 -0.1189 -0.1583 -0.2248

-0.1813 -0.1614

0.052

0.0958

0.0808

0.0529 -0.0104 -0.0291 -0.245

-0.0684

0.3103 -0.0209

0.0000

0.0000

0.0000

0.000

0.1273

0.1240 -0.1991

0.0056 -0.0514 -0.2375 -0.0501

0.217

-0.0182

0.0143

0.0061

0.0144 -0.0041 -0.0085 -0.0112

0.095

-0.0464

0.0806

0.1173 -0.1305 -0.0649 -0.1285

0.0000

0.0865 -0.100

-0.1121 -0.0010 -0.2491

0.0018 -0.1937

0.2461 -0.1481 -0.130

-0.1614 -0.0823 -0.1418

0.1210 -0.1946

0.0392 -0.0399 -0.061

0.1613

0.0695 -0.1099

0.0000

0.0000

0.0000

0.0000

0.000

0.1957

0.1317 -0.0741 -0.0086

0.1840

0.0963 -0.0501

0.017

-0.0259 -0.0017 -0.0296 -0.0088 -0.0171 -0.0085

0.0016

0.001

-0.1334 -0.0762 -0.1151 -0.1191 -0.0649 -0.0817 -0.0789

0.247

0.0251
-0.1323

0.1185 -0.1074

0.0018

0.0652 -0.0559 -0.1390

0.052

0.0958 -0.1418 -0.2062

0.1040 -0.0537 -0.0291 -0.009

0.3103

0.0695 -0.0845

0.0000

0.0000

0.0000

0.000

0.0000

1.0000

0.1642 -0.0551 -0.0622

0.1317

0.0043

0.027

0.0229

0.0112 -0.0019 -0.0111 -0.0012 -0.0259 -0.0032 -0.0099 -0.011

-0.0527

0.0064 -0.0864 -0.0921 -0.0246 -0.0323 -0.1285 -0.078

-0.1384

0.0195 -0.1060

0.0531 -0.1189 -0.1937 -0.0559 -0.021

0.0526

0.0808

0.1210

0.1040

0.0699 -0.345

0.0075 -0.0209 -0.1099

0.0229

0.0591

0.0000

0.0000

0.0000

1.0000

0.0088

0.1519 -0.008

0.0775 -0.0009 -0.0041 -0.0059

0.0000

0.0004 -0.0003

0.0798
-0.0291
0.0000

0.0018

0.0000

0.000

0.000

4
3
5
0
2
4
2
2
7
0
0
8
4
0
8
3
6
8
0
3
5
7
2
9
0
3
2
7
2
6

0.0000
0.0001
0.0058
0.0001
0.3373
0.0092
-0.0769
-0.0215
-0.0202
0.1989
1.0000
-0.1519
-0.0004
-0.0073
-0.0666
0.0816
-0.0028
-0.1875
-0.0992
0.0530
0.0389
-0.0187
0.0147
-0.0428
0.0158
0.0135
0.0025
0.0006
0.0089
-0.0162
0.3318
0.0980
-0.0228
0.0452
0.3772
0.3239
0.0000
1.0000
0.0135
-0.0004
-0.0174
-0.0969
-0.1875
-0.0095
0.2863
-0.1812
0.0662
0.0000
-0.0009
0.2381
0.0652
-0.0158
-0.0010
0.0008
0.0117
-0.0110
0.1560
-0.1446
-0.0594
-0.0744

0.0000

0.0000

0.0000

0.0001

0.0192 -0.0147

0.0174

0.001

-0.0044 -0.0048

0.1684

0.1491

0.0076

0.5047

0.0266

0.180

0.1407 -0.0273

0.0266

0.035

0.0027

0.0087

0.0008

0.0453 -0.0452

0.3847 -0.3772
-0.2378

0.0393 -0.1135

0.0976

0.0093

0.0000

0.0042 -0.0112 -0.004

0.0066

0.0868 -0.1809 -0.0851 -0.335

0.0220 -0.2877 -0.0652 -0.1723 -0.0637

0.0068 -0.0093 -0.0002 -0.0028 -0.0008

0.0025

-0.0969

0.0053 -0.0395 -0.0116

0.0428

0.0912

0.2854 -0.1435 -0.0024

0.0043 -0.0393

0.0135

0.013

0.0020 -0.019

0.0333 -0.1491
0.1460

0.430
0.080

0.0842 -0.0469

0.0653 -0.0679 -0.0453 -0.1159

0.0494

0.0911 -0.3847

0.1870

0.3239 -0.0838

0.246

0.0479 -0.0570

0.0000

1.0000

0.0081

0.0220

0.1729

0.015

0.0034

0.0798

0.1142

0.0003

0.0068 -0.0030

0.0068

0.001

-0.0012 -0.0012

0.0147

0.0816 -0.0222

0.0237

0.042

0.0267

-0.0179 -0.0076 -0.0028

0.1135

0.0800 -0.0571

0.0741

0.1898 -0.039

0.4860 -0.0095 -0.0053 -0.0024 -0.007

0.2863

0.0193

0.0653

0.1355 -0.081

0.1898 -0.1153

0.0389

0.0393

0.0267 -0.0493 -0.0186 -0.090

0.1997

0.2493

0.0479

0.0420

0.0822

-0.1061 -0.2877
-0.0093

0.0166

0.0655

0.000

0.0154 -0.0269 -0.1261 -0.0613

0.0949

0.003

0.0003

0.0020

0.002

0.0249

0.0428 -0.504

0.0068 -0.0073 -0.0008 -0.0028

0.0741 -0.0477 -0.0117 -0.0326

-0.1483 -0.0232 -0.0593
0.0829 -0.0511
0.0336

0.0170

0.0240 -0.0336

0.0180

0.0892 -0.0030 -0.0024 -0.1407 -0.099

0.1474

0.0653 -0.0093 -0.0390

0.038

0.0267 -0.0976 -0.0838

0.0822

0.496

0.0992 -0.2335

0.0479

0.0000

0.0000

0.0000

1.0000

0.055

0.1261

0.0426

0.1039

0.0647 -0.0142 -0.0142

0.0000

0.000

-0.0002

0.0001

0.0001 -0.0003 -0.0002

-0.0006

0.0024 -0.0127 -0.0068

0.0013 -0.0053 -0.023

0.0266 -0.0912

0.0053

0.023

0.0685

0.0095

0.0003 -0.0273 -0.0530 -0.0193 -0.0829 -0.013

0.0106

0.0254

0.0000 -0.0389 -0.0393

0.0000 -0.0460 -0.005

3 -0.0001
-0.0054
3 -0.0812
-0.0088
5 0.0613
0.1039
8 0.0001
0.0008
6 0.0199
-0.0043
0 0.1770
0.0049
3 -0.0664
0.0556
1 -0.0189
0.0868
3 0.0000
0.0000
9 0.0647
-0.0497
1 0.0001
-0.0003
3 -0.0132
0.0033
9 0.0090
0.0070
3 -0.0586
-0.0112
0 -0.1809
0.0428
0 0.0000
0.0000
3 -0.0142
-0.0077
3 -0.0007
0.0000
5 0.0033
0.0093
0 -0.3598
-0.1660
6 0.0438
-0.0042
8 -0.0851
-0.0479
0 0.0000
0.0000
2 -0.0135
-0.0142
5 -0.0002
-0.0007
8 -0.0229
-0.0090
2 0.0070
-0.1660
6 0.0438
-0.0259
8 0.0717
-0.3354
4 0.0000
0.0000

-0.0002

0.0066 -0.2468 -0.2493

0.0009 -0.3917 -0.0783

0.0000

0.0000

1.0000

0.0775

0.1134 -0.0497 -0.0077 -0.0155

0.0001

0.0028 -0.0025

0.0001 -0.0007 -0.0007

0.0395 -0.0428

0.0000

-0.0195 -0.0229
-0.0062
0.0042

0.0000

0.0058

0.1805 -0.2854

0.0266 -0.0842 -0.0653

0.0024

-0.0873

0.002

0.0326 -0.000

0.0511 -0.0594 -0.0500

0.024

0.0187 -0.0267 -0.0336 -0.0053 -0.0161 -0.0165

0.021

0.0000

0.0000

0.0027 -0.0069

0.0000 -0.0003
-0.0090

0.1723 -0.013

0.0593 -0.1446 -0.263

-0.0147 -0.0479 -0.2381 -0.0783 -0.0770 -0.1092

0.0000

0.002

0.3373

1.0000 -0.0009
0.0000

0.2818 -0.037

0.0637 -0.0034 -0.094

0.0008 -0.0006 -0.0003

0.000

0.0001

0.0116 -0.0089 -0.0180

0.0024 -0.004

0.1435

0.0073 -0.0892

0.1770 -0.053

0.0685

0.0350

0.0469 -0.1355 -0.0170 -0.0744

0.0243 -0.0773 -0.070

-0.0494

0.0493 -0.0240 -0.0001 -0.0165

0.0233

-0.0420 -0.0992
0.0000

0.0000

0.0023 -0.1092
0.0000

0.0027 -0.0293 -0.0800

0.1268

0.0164

0.035

0.1071 -0.1170

0.000

1.0000 -0.0041 -0.0135 -0.0798 -0.003

0.0000 -0.0025

0.0012 -0.0020 -0.000

0.0004

0.0004 -0.0044 -0.0428

0.0162 -0.0249 -0.0127 -0.019

0.0139

0.0092

0.0024 -0.3318

0.0030

0.0049

0.009

-0.0769 -0.0653

0.0816 -0.1474

0.0106 -0.0664 -0.0703

0.118

-0.0267

0.0186

0.0336 -0.0054

0.0211

0.018

-0.0166

0.2335 -0.0812

0.2818

0.1071 -0.0659

0.0000

0.0000

1.0000 -0.0059 -0.0132 -0.114

0.0000

0.0000

-0.0155 -0.0069 -0.0800 -0.0879

0.0095

0.0164 -0.0161

0.0000 -0.0020

0.0334

0.000

0.0012 -0.002

-0.0003

0.0004

0.0004 -0.0048 -0.0333

0.0179 -0.0428 -0.006

0.0139

0.0120

0.0027 -0.0043 -0.0980

0.0024

0.0003 -0.006

0.0679

0.0254

0.0556 -0.058

0.1529 -0.0215
-0.0202 -0.0911

0.0228 -0.0653

0.0908 -0.0267 -0.0002 -0.0189

0.0350

0.018

0.0570 -0.0655 -0.0479 -0.0088 -0.0373 -0.1170

0.0334

0.057

0.0000

1.0000

0.0000

0.0000

0.0000

0.0000

0.0000

SET_OF_MOS=
23
42
# To print all the molecular orbitals, add keyword LARGE or use
X #
EIGENVECTORS[001440]=
-0.0098 -0.0087 0.0301 0.0229 0.2221 0.1632 0.0392
2 0.0581
0.0006 -0.0362 -0.1059 -0.0704 -0.2590 -0.3879 0.1081
5 -0.0414
0.0702 0.0783 0.0170 -0.0088 -0.1332 -0.0904 0.0505
0 -0.0009
-0.0401 0.0514 0.0962 0.0694 -0.1365 0.2178 -0.0098
5 0.0269
-0.0756 0.1939 0.0501 -0.2475 0.1522 -0.0132 0.0671
3 -0.0372
0.0012 -0.1615 0.0516 -0.4358 0.0450 -0.0388 0.0546
6 0.0990
0.0690 -0.0520 -0.0360 -0.0089 0.0248 -0.0203 0.0197
3 -0.1396
-0.1196 0.1566 0.0128 0.0345 0.0244 -0.0133 0.0395
9 0.2060
0.1332 0.0466 -0.0377 0.0447 0.0132 -0.0253 -0.0989
7 0.2106
-0.0044 0.0097 -0.0342 -0.0707 -0.0260 -0.0895 0.0623
6 -0.0086
0.0159 -0.0129 0.0136 0.0026 0.0270 -0.0191 -0.0175
6 -0.0273
-0.0339 0.0063 -0.1137 -0.3018 -0.0843 -0.0454 0.0615
4 -0.0032
0.0011 -0.0061 0.0172 0.1054 0.0492 -0.0099 -0.0205
5 0.0137
-0.0026 -0.0372 -0.0579 -0.0071 0.0337 0.0422 0.0264
4 0.0519
-0.1722 -0.3687 -0.2490 0.6010 -0.0174 0.0126 -0.0345
1 0.0591
-0.2402 -0.2448 -0.3018 -0.0001 -0.0717 -0.0677 0.0228
2 0.1905
-0.3411 -0.0989 0.0001 0.1093 0.1029 -0.0346 -0.2272
3 0.0024
0.0272 -0.0001 0.0722 0.0679 -0.0224 0.1214 -0.0472
4 -0.0170
0.0176 -0.0336 0.0150 0.0037 -0.1466 -0.1409 0.3062
0 0.0000
-0.0193 -0.0181 0.0060 -0.1151 0.2049 -0.1075 0.1555
1 -0.0048
-0.0045 0.0018 0.1019 -0.1358 0.0672 -0.0944 -0.0449
9 0.0034
-0.0011 -0.0016 0.0412 -0.0229 0.0370 0.0154 -0.0076
0 -0.0099
0.1035 -0.0533 -0.3571 -0.2153 0.0719 -0.0004 0.0297
9 0.0042
0.1802 -0.1008 0.1685 0.0584 0.0005 -0.0467 -0.0444
4 -0.0782
0.0375 -0.0500 -0.0251 -0.0011 0.0130 0.0126 -0.0041
2 0.0461
-0.0358 -0.0467 0.0080 0.0278 0.0489 -0.0140 0.0376
2 0.2143
-0.0912 -0.0005 0.0597 0.0558 -0.0186 0.3893 -0.1760
4 -0.0672
0.0001 -0.1148 -0.1079 0.0356 0.1493 -0.0493 0.0117
4 0.0002

MOS=99999 in AU
-0.1822

0.137

-0.1994 -0.028
-0.0159 -0.011
-0.0215

0.018

-0.0809 -0.028
0.0405

0.021

0.0268 -0.014
-0.0846 -0.219
0.1559

0.128

0.1053

0.079

-0.0682

0.012

-0.0029

0.003

0.0140 -0.010
-0.0127

0.046

0.0025 -0.096
-0.1905 -0.299
0.0786 -0.024
0.0164 -0.007
0.0939

0.278

0.0699 -0.000
0.0002

0.003

0.0501

0.025

0.0280 -0.008
0.0144

0.072

0.2756 -0.125
0.0074

0.375

0.0679 -0.042
0.0023 -0.017

0.0185
4 -0.0489
0.0003
8 0.0316
0.0274
4 -0.0515
-0.0041
0 0.0712
0.2070
8 -0.1323
0.3342
8 0.2035
0.0708
2 0.0244
0.0332
3 -0.0688
-0.0104
9 0.0674
-0.0372
2 0.0156
-0.0314
2 0.0339
0.0330
0 0.0271
-0.2753
4 0.0334
0.0797
2 0.1328
0.2355
0 0.0381
0.0819
3 -0.0922
-0.0184
4 -0.1143
-0.0003
7 0.0002
-0.0231
9 0.0283
-0.0266
2 0.0197
-0.0063
0 0.0205
-0.1202
5 -0.2403
0.0721
8 0.0332
-0.0118
8 0.1652
0.4324
2 -0.0424
0.0492
4 -0.1079
-0.0158
1 0.0334
0.0149
9 0.0077
-0.0111
5 0.0248
0.0193
5 -0.0577

0.0176 -0.0050 -0.3843

0.0858 -0.0135 -0.0381

0.0535 -0.1310

0.2944

0.1199

0.2508 -0.0308 -0.0016 -0.021

0.0106

0.0624

0.2215

0.0302

0.0999

-0.0369 -0.0096

0.0132

0.0605 -0.0883 -0.0417

0.0462

0.006

-0.0973 -0.2618 -0.0562

0.0053

0.0335

0.113

-0.0755 -0.1725 -0.0700

0.0338 -0.0344

0.0083 -0.0162

0.214

0.0166

0.0101

0.0621

0.0334

0.005

0.0264 -0.044

-0.4978

0.0591

0.0066 -0.0158 -0.0347 -0.0174 -0.0963 -0.109

-0.0128

0.0034

0.0159

0.0605 -0.0222 -0.0216

0.1145

0.114

-0.0019

0.0315

0.0209

0.2007 -0.0886

0.2273

0.021

0.0330 -0.0197

0.0364 -0.1305 -0.1618 -0.1569

-0.0438 -0.0535 -0.0481

0.0169 -0.0594
-0.1043

0.1107

0.1192

0.0223 -0.0314
0.0664

-0.1241 -0.1420 -0.0546

0.0156 -0.0495 -0.0432
-0.1886 -0.0281 -0.0171
0.0004

0.0564

0.2020 -0.2215

0.5617 -0.064
0.0674 -0.021

0.3044 -0.0105 -0.0235

0.0216 -0.0147

0.012

0.0266 -0.0215

0.019

0.0000 -0.0042 -0.0100

0.016

0.0014 -0.0183 -0.0507 -0.0252

0.007

0.0371

0.045

0.0528

0.0212

0.0281 -0.0730

0.0040

0.0042 -0.0014

0.5024 -0.3405

0.1507 -0.159

-0.0136 -0.0131

0.0039 -0.2357

0.1406 -0.0596

0.0583

0.048

-0.0216

0.0072 -0.2604

0.2229 -0.1039

0.1267

0.0760

0.027

-0.0247

0.0136 -0.1021

0.0504 -0.0546 -0.0394 -0.0001

0.021

0.3055 -0.1210

0.0424 -0.0195 -0.0459

0.0002 -0.0670 -0.063

0.2181 -0.1130

0.1656

0.0116

0.0718 -0.0002

0.0110 -0.003

-0.0195 -0.0064

0.0256 -0.0158

0.0502 -0.0048 -0.0177

0.2514 -0.0420

0.0751 -0.0216

0.0155 -0.0222 -0.1242 -0.222

-0.2558 -0.0803
0.0965

0.0039 -0.0180 -0.0429

0.0277 -0.0191

0.0295

0.219

0.0072 -0.0197 -0.075

0.0038 -0.0547 -0.3369 -0.108

-0.0016 -0.0535 -0.0018 -0.2750 -0.1204

0.1192 -0.0463 -0.087

-0.0020

0.0422

0.0228 -0.0933 -0.3203 -0.1564

-0.0097

0.0062

0.0211 -0.1210 -0.0574 -0.1081 -0.0354 -0.017

-0.0254 -0.0005

0.1180

0.1120 -0.1136

0.0208

0.1752

0.017

0.0224 -0.010

1
0
0
6
3
4
0
1
5
6
4
3
2
1
4
3
0
3
2
2
2
4
0
2
2
5
0
2
8
3

-0.0320
0.0822
0.0090
0.0169
0.0253
-0.5124
-0.1128
-0.0299
0.1393
0.0235
-0.0321
0.0322
-0.0166
-0.0107
0.0031
-0.0096
0.0028
-0.0178
0.0152
-0.3362
0.2564
0.0191
0.1018
-0.1368
0.2517
0.1517
0.0723
0.0166
-0.0146
0.0574
-0.0122
-0.0143
0.0036
-0.2062
-0.2752
0.0383
0.0759
-0.0165
-0.0293
0.1505
0.0520
-0.1467
-0.0231
-0.0528
-0.0318
0.0295
-0.0002
0.0014
-0.1779
0.0262
-0.0311
0.0171
-0.0057
0.0378
-0.0851
0.0988
-0.0633
-0.0451
-0.1190
-0.1974

0.0620

0.1245 -0.1361

-0.2589 -0.2858

0.2871 -0.0141 -0.0205

0.0166 -0.0619 -0.0350

-0.2864

0.1254 -0.0009

0.0767 -0.0720

0.0204 -0.0081 -0.0381 -0.0458

-0.0094 -0.0033

0.0025 -0.0053

0.0012 -0.0057 -0.015

0.0282

0.0296 -0.004

0.0233 -0.0045 -0.105

0.1057

0.1225

0.069

0.0041 -0.0326 -0.1672 -0.092

0.0204 -0.0253 -0.0273 -0.0062 -0.1201 -0.3973 -0.0831 -0.119

0.0498

0.0991

0.0068 -0.0358 -0.0310 -0.0123

0.0457 -0.0432 -0.0968 -0.0449

-0.5161

0.2711 -0.1162

0.0453 -0.0254

0.0808

0.0044 -0.1136 -0.0002 -0.010

0.1019 -0.0003

0.0588

0.056

0.0462

0.0132 -0.0012 -0.0211 -0.0239

0.007

0.0793

0.0052 -0.0117 -0.0260 -0.0414

0.009

-0.1316

0.1333

-0.0994

0.0940 -0.0005 -0.0151 -0.0140

0.0614 -0.0010 -0.0734 -0.0701

0.0009

0.0049

0.0066

0.0154 -0.0393

0.0091 -0.0124

0.0110

0.1994

0.0703

0.2209

0.199

0.2230 -0.124

0.0366 -0.0092 -0.009

0.0534

0.0036 -0.0156 -0.0415

-0.0390 -0.0341 -0.2175 -0.1652

0.1652

0.0043

0.0221 -0.1862

0.0015 -0.1418

0.1560 -0.0848

-0.1090 -0.1675

0.0907 -0.004

0.1771

0.3906 -0.3204 -0.0147

0.0908

0.134

0.0744 -0.014
0.2237

0.109

0.0839 -0.152

-0.0766

0.1991 -0.1302

0.0429

0.0213

0.0286 -0.0191

0.034

-0.0279

0.0422 -0.0768

0.0791

0.0116 -0.0148 -0.0085

0.039

-0.1109 -0.0475 -0.0506 -0.0089 -0.0627 -0.2174 -0.0081 -0.003

-0.1765

0.0039 -0.0231

0.0323

0.0143 -0.0482 -0.1254 -0.075

0.0003 -0.0238 -0.0224

0.0075

0.0663

-0.1046 -0.0981
-0.1687

0.0546 -0.4445

-0.0152 -0.0217
0.0026 -0.0742
-0.4336

0.0327 -0.2191 -0.0649

0.0115

0.0880 -0.0571

0.103

0.0558 -0.1283 -0.018

0.1304 -0.0357 -0.0153

0.0463 -0.004

0.1476 -0.0764 -0.0044

0.0001

0.0412 -0.0682 -0.0246

0.2521 -0.4299 -0.1409 -0.0002

0.018

0.0004 -0.1214 -0.114

0.0892

0.0844 -0.028

0.0273 -0.0282 -0.0222 -0.0501

0.1809 -0.0849

0.0669

0.102

0.0075 -0.0012

0.0292

0.0310

0.002

0.0194 -0.0241

0.0105

-0.1516
9 -0.1281
0.4330
6 -0.2614
-0.0502
4 0.0073
-0.0647
6 -0.0149
0.0245
7 0.1185
-0.0224
2 -0.1251
0.0828
8 0.0047
-0.0520
1 0.2455
-0.0858
2 0.4238
0.0874
7 0.1402
-0.0186
7 0.0419
0.0056
1 0.0116
0.0247
4 -0.0935
-0.0760
6 0.0190
-0.0198
1 -0.0286
-0.0331
1 0.0077
0.1328
0 0.0016
-0.0422
8 -0.0365
0.0530
7 -0.3064
0.0711
8 -0.0704
0.0134
0 0.0000
0.0200
6 0.0494
0.0456
3 -0.0493
0.0177
0 0.0406
0.0635
3 0.0968
0.1526
1 -0.0473
0.0499
2 0.0711
-0.0993
5 0.0505
0.0326
0 -0.0465
-0.0003
0 -0.0083

0.0739 -0.0369 -0.0406

0.0613

0.0527

0.0588

0.0650

0.2574

0.0471

0.0660

0.2976

0.0303 -0.208

0.0311 -0.0166

0.157

0.1003 -0.1611

0.0930 -0.1078 -0.0385 -0.1035 -0.0521

0.003

0.0342 -0.1046

0.0062

0.0046

0.0153 -0.0129

0.052

0.0246 -0.0708 -0.1503

0.2269

0.2907

0.0264 -0.0759 -0.118

0.1186

0.0506

-0.0229 -0.0320

0.1503

0.0169

0.0125 -0.0160

0.003

-0.0362

0.1682 -0.0353 -0.0230

0.0485 -0.0325

0.056

0.2154

-0.0306 -0.0201

0.1660 -0.0422

0.0238 -0.0091

0.0500

0.091

-0.3201

0.0155 -0.0591 -0.0493

0.0350 -0.0530

0.0087

0.182

-0.0787

0.0127 -0.0423 -0.0211 -0.1169 -0.1422

0.0070

0.209

0.0350 -0.0951

0.0718 -0.0864 -0.0054 -0.1011 -0.2232 -0.043

-0.0419

0.0260 -0.0570

0.0033 -0.1906 -0.3133 -0.0858

0.287

-0.0190

0.0216

0.0678 -0.0609 -0.1138

0.081

0.0298

0.0134

0.0581

0.0649 -0.0742 -0.0083

0.0022

0.0023

0.0192

0.0194 -0.0480 -0.0780

0.0938

0.0136 -0.0575

-0.2393 -0.1778

0.0398

0.3201 -0.4225 -0.1213

0.0400 -0.024

0.2019

0.051
0.213

0.0594 -0.0238 -0.2505

0.0819

0.0916

0.0976 -0.0006 -0.081

0.0334

0.0288

0.0257

0.0098

0.1254 -0.0194 -0.098

0.0740 -0.0509 -0.0134

0.0312

0.0429

0.1049

0.3176

0.095

0.0315

0.2176 -0.0350 -0.0662

0.0409

0.122

0.0293

0.0808 -0.0128

-0.0078 -0.0071 -0.0434 -0.0022 -0.1204 -0.0912

0.0178 -0.0063

0.1667 -0.1914

0.0954 -0.028

0.0953 -0.1280 -0.0621

0.000

-0.0167

0.5289 -0.2988

0.1187 -0.1139 -0.0988 -0.0062 -0.056

0.2240

0.1831 -0.1213

0.2408

0.0548 -0.0103

0.0083

0.1194

0.0838 -0.0761

0.0271

0.0009

0.1179

0.1145 -0.038

0.0495 -0.0035 -0.1055 -0.0980

0.0332 -0.249

0.0013 -0.0455 -0.0477

0.0188

0.1031 -0.140

0.0442 -0.0243 -0.0759 -0.1838 -0.0398

0.0645 -0.079

0.0001

0.0072

0.0090

0.0018

0.0469 -0.064

0.0071

0.0113

0.0007

0.2954 -0.2035

-0.0974

0.1739

-0.1279 -0.0168
-0.0489

0.0894 -0.1066

0.011

0.1105 -0.0803 -0.075

-0.0464 -0.0486 0.0201 -0.4921

7 -0.0154
0.0479 0.1945 -0.0422 0.0941
6 0.0928
-0.0346 -0.0791 0.1300 -0.0669
9 0.0264
0.1999 0.0739 -0.0535 0.1367
4 -0.1100
0.2043 -0.1055 0.1581 0.0667
5 -0.0145
-0.1534 -0.0206 -0.1416 -0.0036
7 0.0972
-0.0889 0.2391 0.0117 0.0408
0 -0.3259
0.1175 0.1244 -0.0735 0.0435
2 0.2261
-0.0363 0.0158 -0.0575 0.0202
7 0.0469
-0.0535 0.0765 0.0327 -0.0201
5 -0.0212
0.0063 -0.0334 -0.0051 0.1096
3 -0.0627
-0.0631 0.0033 0.0335 0.0093
6 -0.0204
0.1274 0.0564 -0.1457 0.0375
5 0.0108
-0.0204 -0.0245 0.0476 0.0061
9 0.0294
0.1348 -0.0430 -0.0001 -0.1897
9 0.0718
0.1546 -0.1924 0.0942 0.0325
5 -0.1430
0.0816 0.0104 -0.2198 0.1090
5 -0.0959
-0.2050 -0.0064 0.0400 0.0320
8 0.0998
0.1880 -0.0603 0.2726 0.0573
1 -0.0194
-0.0196 0.1255 -0.0134 -0.0971
3 0.0768
-0.0187 -0.1500 -0.0888 0.0612
2 -0.0173
0.3261 0.2314 -0.1443 0.3081
7 -0.1000
0.1232 -0.0520 0.1163 0.0149
1 0.0038
0.0061 -0.1265 -0.0289 0.0013
1 0.0685
-0.1502 -0.0429 -0.0295 -0.0662
6 0.0488
-0.1019 0.0136 -0.1438 -0.1612
8 -0.0266
TOTAL_DENSITY_MATRIX[002628]=
# Lower half triangle only
1.8072 0.0391 0.0678 0.0190
9 0.0753
-0.0242 0.1966 -0.1101 -0.0259
1 -0.0102
1.6132 0.0146 -0.1075 -0.0645
0 -0.0238

-0.2159

0.1637 -0.3454 -0.0773 -0.039

0.0116

0.0718

0.0347 -0.0021

0.0912

0.0435

0.0076 -0.0780 -0.073

0.0474

0.0015

0.1035

-0.0322

0.103

0.1026 -0.027

0.0581 -0.0225 -0.0141 -0.029

0.0148 -0.0452 -0.0868

0.0419

0.053

-0.0709 -0.0844

0.0706 -0.0035 -0.437

-0.1004

0.0331

0.0164

0.0324 -0.134

0.0074 -0.0182 -0.1509 -0.0093 -0.142

-0.0337

0.0161

0.0608 -0.0048 -0.175

-0.1645 -0.0184 -0.5249 -0.0226

-0.0105

0.0160

0.1174 -0.0388
0.0435

0.052

0.0912 -0.2448 -0.022

0.0443 -0.0510

0.072

0.0344 -0.0609 -0.0359 -0.043

0.0873 -0.0879 -0.1838 -0.0340 -0.080

0.2296 -0.0717 -0.1006 -0.1028 -0.045
-0.3050

0.0413

-0.1358 -0.0479

0.1005 -0.0176 -0.045

0.0714

0.2188 -0.278

0.1615

0.0998 -0.0457 -0.1239

0.022

0.0140

0.0224

0.0318 -0.0053

0.097

0.0057

0.0415

0.024

0.0716 -0.0282 -0.1981 -0.2100

0.036

-0.1214 -0.0251

0.0050 -0.0471
0.0417
-0.0545

0.0155 -0.1227 -0.013

0.0829 -0.0654 -0.1630 -0.083

0.0235

0.4740 -0.1525

0.0957 -0.2070 -0.0117

0.047

0.0556 -0.106

0.0022

0.0645 -0.0140 -0.0204

0.007

1.7758

0.0166 -0.0615 -0.0011

0.208

-0.0311 -0.0104 -0.0006

1.6263 -0.013

0.0051
3 -0.0338
-0.0256
6 0.0035
-0.0035
8 0.0179
0.0005
0 -0.0075
0.0021
0 0.0086
-0.0008
8 -0.0053
0.1039
3 0.0336
-0.0093
9 0.0194
-0.0199
9 1.7596
-0.0173
5 -0.0032
-0.1371
3 -0.0190
0.0532
5 -0.0362
-0.1020
9 0.0460
-0.0418
1 0.0204
1.6487
5 0.0108
0.2177
9 0.0917
-0.0033
2 -0.1383
-0.0294
7 0.0879
-0.2111
8 0.0862
-0.0059
3 0.0114
0.0919
6 0.0326
-0.1807
6 0.0042
-0.0101
5 0.1469
-0.1347
0 0.4444
0.0675
1 0.0092
0.0063
7 0.3271
-0.0365
0 0.4259
-0.0499
4 0.0485
-0.0806
5 0.0096
-0.0343
6 -0.0489

0.1608

0.0343 -0.0311 -0.0149

-0.0277

0.0211

-0.0136
-0.0083
0.0258
-0.0069

0.0107

1.7629 -0.0333

0.1018

0.188

1.6642 -0.0131 -0.0291

0.0803 -0.048

0.0112 -0.0096

1.9071

0.0238 -0.0052

0.0048

0.002

0.0240 -0.0096

0.0519

0.1026 -0.0414 -0.0058

0.003

0.0135 -0.0316 -0.0175 -0.0338 -0.0053

0.0990

0.037

0.0132 -0.0123

0.007

-0.0115 -0.0421

0.0140

0.0060

0.0247

0.0634

0.0331 -0.0226

0.0331

0.0573

0.0947 -0.066

0.0168 -0.0154 -0.0445

0.2185

0.1446

0.0007

1.7532

-0.0029

0.0594

0.0208 -0.0318

0.000

0.2725

0.0104

0.2184 -0.016

0.0071

0.0429 -0.039

0.0372 -0.0314 -0.0242

0.0283

0.0333

0.0857

0.0431

1.6601 -0.0003

0.0108

0.0555 -0.0561

0.0291

0.2716 -0.146

0.0222 -0.0121

0.0338 -0.0282 -0.0545 -0.026

0.3134

0.0227 -0.0707
-0.0014
0.0536

1.6982

0.0236

0.0082 -0.1488

0.2326

0.0093

0.032

0.0044 -0.0282 -0.0511 -0.040

0.1371 -0.0020

0.0271 -0.0021 -0.0815

0.0034 -0.0144 -0.044

0.0326 -0.0207

0.0413

0.0269

0.1082

0.0330 -0.0767 -0.051

0.0203 -0.0118

0.0126

0.0071

0.0388 -0.0275

0.0078 -0.135

0.0097 -0.1266 -0.0529

0.0920 -0.0563

0.0391 -0.003

-0.0063

-0.0097 -0.0090

0.0065

0.0052

0.0058

0.0235 -0.0817 -0.042

-0.0341 -0.0055 -0.1163 -0.0428 -0.0652 -0.1090 -0.0917

0.0623

0.0012

0.0099

0.0114 -0.0072 -0.0239

0.0063
-0.0331

0.0062

0.0246

0.0222

0.0679 -0.129

0.0344 -0.0159 -0.1359

0.0042 -0.060

0.0886 -0.0999 -0.0204 -0.0003 -0.0392 -0.0349

0.0255

0.0821

0.005

0.065

0.0734 -0.0231 -0.0489

0.4486 -0.221

0.0246

0.4392

0.0010

0.0068 -0.006

-0.0605 -0.0354 -0.0477 -0.1364

0.1156

0.0403

0.0379

0.0204 -0.133

0.0070 -0.0415 -0.0335

0.0800

0.005

0.0080 -0.0654

0.0187

0.0280

0.0238

0.0121 -0.0051 -0.0321

0.1121

0.0435

0.0398 -0.1923 -0.001

0.0565

0.0944 -0.1337

0.0977

0.3471 -0.0906

0.4541

0.004

-0.0157

0.0518 -0.1006

0.3425 -0.0726 -0.0201

0.0163

0.032

9
9
7
4
4
0
6
9
2
5
2
2
4
7
3
0
1
2
0
1
0
1
8
0
8
8
3
0
0
8

-0.0669
0.0621
-0.0509
-0.0244
0.4555
0.2699
-0.0712
0.0101
0.0001
0.0629
0.0043
-0.0061
0.0103
-0.0022
-0.0067
-0.0254
-0.0285
0.0007
-0.0095
0.0071
-0.0047
-0.0761
0.0135
-0.0251
0.0319
-0.0102
0.0194
-0.0094
-0.0799
-0.0047
-0.0093
-0.0087
0.0041
-0.0390
-0.0810
0.0582
0.0201
-0.1067
0.0330
-0.0713
0.0437
0.0108
-0.0015
-0.0203
-0.0335
-0.3383
0.8160
-0.0614
-0.0221
0.0528
0.0006
-0.1043
0.1215
-0.0044
-0.1743
0.0287
-0.0301
0.0488
-0.0360
0.6901

-0.2560

0.2571 -0.0962 -0.0684

0.0371

0.0876

0.0002

0.333

0.0157 -0.0155 -0.0454 -0.1014

0.116

0.0054

0.3980 -0.0209

0.0013

0.0205

0.0266 -0.0327 -0.1448 -0.1822

0.0649 -0.075

-0.0214

0.0600

0.0371

0.0341 -0.0605

0.3406 -0.206

0.0179

0.0052

0.0087

0.1234 -0.0608 -0.1331

-0.0136

0.1952 -0.0853 -0.0660

-0.0104 -0.0186
0.0012

0.0095

0.0270

0.5387

0.204

0.0288 -0.0393 -0.0089

0.009

0.0404 -0.0107

0.0223 -0.0502

0.3973

0.0016

0.0328 -0.035

0.1776 -0.2330 -0.0009 -0.024

-0.1080 -0.0056 -0.0089 -0.1050 -0.0065 -0.0023 -0.0001 -0.005

-0.0141 -0.0355 -0.0107 -0.0264

0.0026

0.0455 -0.0099

0.019

0.0080

0.0186 -0.0088

0.1021

0.0058 -0.0035

0.0191

-0.0438

0.0382 -0.1079

0.0092

0.0015 -0.0006

0.0056 -0.007

0.0050

0.0089

0.0247

0.0454 -0.0025 -0.0083

-0.0103

0.0183

0.0017

0.0897

0.0563

0.0884

0.0293

0.0024

0.0267 -0.0098 -0.0102 -0.0079 -0.0082 -0.0087 -0.021

0.0147

0.0267

-0.0087

0.0496

0.0087

-0.0473 -0.0258 -0.0194

0.1288 -0.0637
-0.0351

0.0146

0.0139

0.001

0.0237

0.0127 -0.0013

0.005

0.0068 -0.0002

0.0003 -0.0005

0.001

0.0127 -0.0241

0.0784 -0.1301 -0.0372

0.009

0.1085

0.0671

0.1346

0.0149 -0.006

0.0051

0.0016

0.0055 -0.001

0.0002 -0.0499 -0.0463

0.0103

0.0574

0.7144 -0.013

0.0761 -0.0247

0.060

0.5273 -0.0574 -0.0285

0.0034 -0.0005 -0.005

0.0743

0.0188

0.0384 -0.0426

0.0291

0.009

-0.0177 -0.0274

0.0469 -0.0193 -0.0724 -0.0834 -0.0042 -0.009

-0.0728 -0.0343

0.0182

0.0046 -0.0091 -0.0002

0.0473 -0.1367 -0.0710 -0.2640 -0.098

0.0089

0.0390

0.0347

-0.0136

0.0144 -0.0068 -0.0123

0.0333

0.0459 -0.0498 -0.018

-0.0802

0.1937 -0.1014

0.0005 -0.0050

0.0102

0.004

-0.0848 -0.2489 -0.1320 -0.0217

0.0125 -0.0055 -0.0010

0.000

-0.0202 -0.0285

0.0057

-0.0275

0.0138

1.0567

0.0126 -0.101

0.0108

0.0178

0.0131

0.048

0.0580 -0.0183 -0.0208 -0.0050 -0.3005

0.1049

0.058

8
8
1
0
4
2
0
7
6
7
7
5
6
3
2
7
6
2
4
1
6
1
9
7
6
8
5
4
4
8

-0.0129
0.0250
0.0112
-0.0131
0.0313
0.0682
-0.0248
-0.0296
-0.0204
0.0171
-0.0167
0.0027
-0.0698
-0.0594
-0.0649
0.0026
-0.0343
-0.0057
-0.0409
-0.0356
-0.0090
-0.0227
0.0610
0.0229
0.0217
0.0042
-0.0090
-0.0110
0.0066
0.0800
0.0435
-0.0291
0.0061
0.0024
-0.0109
0.0329
0.0021
0.0666
0.0311
-0.0088
-0.0177
-0.0085
0.0242
0.0057
-0.0256
0.0010
1.7942
0.0985
-0.0118
0.0012
-0.0435
0.0177
-0.0385
-0.0320
-0.1461
-0.1498
-0.1247
-0.0283
0.0206
0.0274

-0.0187

0.0971

0.0708

0.1868

0.0246

0.0203

-0.0103 -0.0004 -0.0032 -0.0261 -0.0886 -0.0476

0.0031 -0.0223 -0.0642 -0.0143
-0.0837

0.2181

0.3751

0.0695

0.0509

0.0657

0.8498 -0.0635

0.0350

0.420

0.0484 -0.005
0.0233 -0.101
0.1224

0.107

0.0506 -0.0159

0.028

-0.0030 -0.0239 -0.0315

0.0302 -0.0131

-0.0005 -0.0227

0.0108

0.1370

0.2200 -0.0012 -0.0075

0.113

-0.0046 -0.0003

0.2047

0.0042

0.2289 -0.0502 -0.1265

0.004

-0.0046

1.8073 -0.1121 -0.0094 -0.0074 -0.0028 -0.0491 -0.020

0.0154 -0.0910

0.0045

0.0025 -0.0040

0.0541

0.0445

0.012

0.0011

0.0107

0.0091 -0.0079

0.002

0.0031

0.0006

0.0247 -0.0166

-0.1134 -0.0105 -0.0052

0.0071

0.0312

-0.0263 -0.0126 -0.0154

0.0151 -0.0156

0.0173 -0.061

0.0004 -0.0017 -0.016

-0.0068 -0.0087 -0.0063 -0.0256 -0.0041 -0.0321 -0.0456

0.0176 -0.0007 -0.0213 -0.0242 -0.0076

0.002

0.0031 -0.0326 -0.063

-0.0100

0.0580

0.0063

0.1001 -0.0644

0.0143 -0.0393

-0.0045

0.0045 -0.0109

0.0053 -0.0448

0.0722 -0.0172 -0.026

-0.0041 -0.0049
0.0126

0.0155 -0.0086 -0.0278

0.0290 -0.0409 -0.0048

0.0667 -0.0111

0.0954 -0.0738

0.0164 -0.0170

0.0038 -0.0320
0.0469

0.005

0.0087 -0.009

0.0051 -0.0055
0.0216

0.007

0.018

0.0141 -0.0549 -0.0023

0.1400 -0.0442

0.0076 -0.013

0.0208 -0.0166

0.0059

0.0144 -0.0654 -0.0175

0.0297 -0.0495

0.0257 -0.0394 -0.0717

0.1520 -0.2132 -0.057

0.0798

0.089

-0.0661

0.1342

0.1868 -0.1082 -0.1493

0.0271 -0.1017

0.185

-0.0028

0.0041

0.0105

0.1257 -0.0678

0.021

-0.0376

0.0170

0.0048 -0.0876

0.0472 -0.0452 -0.0121

0.053

0.0550 -0.0065

0.0229

0.1535 -0.0464

0.4077

0.0225 -0.0556

0.0691

0.003

-0.0584

0.0142 -0.1650

0.0170

0.0268 -0.1519

0.0219

0.079

0.0263

1.7230 -0.0285

0.0100

0.0258

0.0294 -0.044

-0.0423 -0.0080 -0.0012 -0.0001

-0.0282

0.0256

0.0078

0.0125 -0.0497

0.0169 -0.0084 -0.0562

0.0536

0.026

0.0903 -0.1342

0.022

6
4
2
6
6
1
0
3
1
1
9
2
6
2
6
0
2
9
4
5
7
4
8
4
2
2
8
9
4
3

-0.0808
0.0071
0.0622
0.0635
0.0075
0.0502
0.0065
-0.0914
-0.0050
-0.2131
0.4026
1.6223
0.0299
-0.0122
0.0215
0.0380
0.1506
0.0580
-0.0242
-0.0459
0.0172
-0.0123
-0.0113
-0.0117
0.0027
0.1250
0.0725
0.0301
-0.0166
-0.0116
1.8548
-0.0543
-0.0235
-0.0025
0.0011
0.0012
0.0186
-0.0022
0.0061
-0.0031
-0.0118
-0.0066
-0.0013
-0.0098
0.0128
0.0161
-0.0378
-0.0401
-0.0004
-0.0013
-0.0128
0.0103
0.0376
0.0262
0.0191
-0.0051
0.0046
-0.0099
-0.0463
-0.0695

0.0397

0.0858

0.0101

0.2106

0.1377

0.0970 -0.0189 -0.0374

0.0474 -0.2152 -0.3472

1.6304 -0.0153

0.058

0.0406 -0.003

0.0779 -0.1850

0.0564

0.0684 -0.0003

0.0167

0.0034

0.000

-0.0171 -0.0239

0.0358

0.0069 -0.0082

0.0018 -0.0262

0.010

-0.1145

0.0884 -0.0148

0.0035 -0.0752

0.1337 -0.0474 -0.097

-0.0648

0.0078 -0.0028

0.0502 -0.1564

0.0289 -0.0408

-0.0248 -0.0176

0.0209 -0.0294

0.0204

0.0169 -0.0082

0.0132

0.0630

0.0263 -0.0551 -0.0803

0.0587 -0.0420 -0.0122

-0.0451 -0.1352 -0.0755 -0.0216

0.0037
-0.0095

0.0087

0.0132

0.1435 -0.0054

0.0125 -0.199
0.0729

0.008

0.3611 -0.0059

0.132

0.3975 -0.0321 -0.1842 -0.140

1.6725 -0.0318 -0.0001

0.0161 -0.0089 -0.0155

0.0263 -0.0344

0.0682 -0.0300

0.022

0.0286 -0.0087
0.0778

0.1285

0.058

0.0649 -0.008

0.2162 -0.0118

0.008

-0.0149 -0.0158 -0.0182

0.0262

0.0205 -0.0096 -0.0239 -0.002

-0.0318 -0.1036

0.0315

0.0912

0.0014 -0.0189 -0.0066

0.013

0.0081

0.0039

0.0425

0.0007 -0.0035

0.003

0.0216

0.0032

0.015

0.0322 -0.0178 -0.0104

0.026

0.0054

0.0023

-0.0073 -0.0021
-0.0065
0.0008
-0.0145

0.0057 -0.0201 -0.0194

0.0076 -0.0023 -0.0675

0.0312 -0.0117

0.0165 -0.0365

0.0001 -0.0391 -0.0411

-0.0031 -0.0332 -0.0066

0.0257

0.0042

0.0066

0.0889 -0.007

0.0416

0.0906 -0.115

0.0304 -0.0102 -0.0086 -0.004

-0.0107

0.0170

0.0101 -0.0275 -0.0229 -0.0102 -0.0050 -0.005

-0.0178

0.0273 -0.0660 -0.0139 -0.0294

0.0202 -0.0050 -0.005

0.0079

0.0042 -0.0338 -0.0373

0.0095 -0.0012 -0.0078

-0.0005

0.0325 -0.0519 -0.0018

0.0935 -0.0659

0.0018 -0.0700

0.0224 -0.0131 -0.1006 -0.0020

0.0615

0.0072 -0.0048 -0.0385

0.0110

0.0229 -0.0023

0.045

0.0040 -0.008
0.0069

0.003

0.0122 -0.0147 -0.0124

0.001

0.0056 -0.0108

0.0038 -0.0077

0.016

-0.0239 -0.0921

0.0076 -0.0044 -0.0021 -0.0071 -0.0432 -0.032

-0.0220 -0.0056

0.0025

0.0802 -0.0330

0.0071

0.0382

0.065

4
0
9
8
9
6
2
5
0
4
3
8
5
3
7
8
6
9
4
2
0
6
7
8
1
3
8
5
3
2

-0.0289
0.0446
-0.0366
0.0301
-0.0941
0.0147
0.0009
0.0076
0.0058
-0.0361
0.0064
0.0705
-0.0887
-0.0970
0.0227
0.0119
-0.0054
-0.0931
0.0157
0.0200
0.0170
0.0732
-0.0663
-0.0469
0.0839
0.1780
0.0645
0.0714
0.0165
-0.0113
-0.0519
0.0322
0.0076
-0.0082
-0.2066
-0.0653
0.0752
0.0231
-0.0032
0.0839
1.6983
0.1189
-0.0114
-0.0040
0.0500
0.0132
-0.0278
-0.0577
-0.0058
-0.0048
-0.0011
0.0096
0.0154
-0.0067
0.0077
-0.0008
0.0190
-0.0691
0.0701
-0.0195

0.0281

0.0747 -0.0037

0.0015

0.0067

0.0255

0.0245 -0.0119 -0.0048 -0.0410

0.0014 -0.0086 -0.011

0.0039 -0.1475

0.053

0.0188 -0.0004 -0.0353 -0.0218

0.0096 -0.0678

0.0266 -0.0009 -0.0381 -0.0666

0.0061

0.0085 -0.0297 -0.077

0.1998

0.2398 -0.0074

1.7009

0.0024

0.0359 -0.0125

0.0676

0.0036

0.0105

0.0049

0.0136

0.0083 -0.0421 -0.109

0.0860 -0.0073

0.1496

0.0244 -0.0273 -0.0606

0.407

0.2172 -0.0343 -0.0439

0.0212

0.0095 -0.0547

0.0506

0.021

0.0051 -0.0057 -0.1346

0.0325

0.051

-0.0272

0.0188 -0.019

0.021

-0.0272 -0.0489

0.0202

-0.1280 -0.0405

0.1826 -0.0057

-0.0049

0.1316 -0.0287 -0.0120 -0.0322

0.0022 -0.029

0.0433

0.0387

0.122

0.0804

-0.0043 -0.0320

1.6724

0.0024 -0.0195 -0.010

0.0890 -0.0084 -0.0840

-0.2321 -0.0032 -0.0452 -0.0139

0.0314 -0.0135

0.0298

0.023

-0.0421

0.0340 -0.0377

0.0326

0.131

1.7892

0.017

0.0140

0.0266 -0.1016

0.0535

0.0003

0.1568 -0.1397 -0.0077

0.0177

0.0526

0.0750 -0.0286

0.1258 -0.0823

0.0009 -0.0086

0.007

-0.1261

0.0733 -0.0017

0.0735

0.0636

0.0342

0.125
0.000

0.0114

0.1181 -0.1767

0.2904

0.0379 -0.0083 -0.0100 -0.0350

0.0641

0.0296

0.0086

0.0100

0.0079

0.0495 -0.0352 -0.091

0.0068 -0.0335 -0.0098 -0.0372 -0.1119 -0.2176 -0.0085 -0.034

0.0197

0.0702 -0.0209 -0.0180 -0.0380

0.0689 -0.0270 -0.011

0.0086

0.0080

0.0283

0.0150 -0.0523

0.0042 -0.0191 -0.0399

0.1626 -0.0034

-0.0164 -0.0563 -0.0935 -0.0297

0.0569 -0.0966

0.0215 -0.0768

-0.0560

0.0177 -0.0043

-0.0156

0.0518 -0.0007 -0.0120

0.0110

0.0022

0.0235

0.0069

0.0477 -0.0214

0.1158 -0.0224 -0.0039

0.0121

1.8258

0.0584 -0.030

0.0775 -0.1626

0.1191 -0.0600

0.050

0.0092 -0.008

0.0449

0.0260 -0.2485

0.179

0.1163

0.0149

0.023

0.0079 -0.0049

0.0311

0.0104 -0.002

0.0174 -0.0114

0.0215 -0.0058 -0.020

0.0347

0.0241

0.0364

0.0349 -0.0216 -0.0428

0.0530

0.020

0.0198 -0.012

7
7
8
2
9
6
5
6
5
3
3
7
3
1
9
3
1
7
9
7
2
6
8
3
0
5
6
2
3
5

0.2026
0.1081
-0.0968
-0.0057
-0.0071
0.0127
0.0025
0.0072
0.0250
0.0168
0.0123
-0.1709
-0.0014
-0.0104
0.0288
0.0023
-0.0288
-0.0251
0.0171
0.0620
-0.0355
-0.0936
0.0196
-0.0289
-0.0028
-0.0314
-0.0149
0.0075
-0.0289
-0.0016
-0.0249
-0.1878
0.0182
0.0031
0.0007
0.0003
0.0823
-0.0073
-0.0007
-0.0074
0.0057
0.0144
0.0067
0.0289
0.0181
-0.0094
0.4688
0.6189
0.0391
0.0026
0.0021
-0.0106
-0.0261
-0.0542
0.0162
0.0092
-0.1899
0.1004
0.0402
0.6954

0.0422 -0.0439

0.0035

0.0007

0.0386 -0.0783 -0.0326 -0.160

0.0035 -0.0237 -0.0229 -0.0340 -0.0293

0.0001 -0.0013
-0.0295

0.0096 -0.0175

0.0436 -0.0323

0.0903

0.0668 -0.017

0.0283 -0.0270

0.0104 -0.016

0.0010 -0.0081

0.0013

0.0154

-0.0032 -0.0386 -0.0102 -0.0357 -0.0423

0.0665

0.0082 -0.008

-0.0585 -0.0711 -0.0093

0.0031

0.010

0.0283 -0.0030

0.0943 -0.1144 -0.0207

0.000

0.0748 -0.0077 -0.0169

0.0030 -0.0003 -0.0054

0.002

0.0199 -0.0707
0.0345

-0.0035 -0.0134 -0.0384

0.0169 -0.1497 -0.0134

0.035

0.0097 -0.0001

0.0318

0.0225

0.038

0.0040 -0.0196 -0.0247

0.0082

0.0140 -0.0343

0.0047 -0.017

0.0315

0.0390 -0.0102

0.0201

0.0250 -0.0025

0.0163 -0.075

0.1582

0.0007 -0.0168 -0.0073 -0.1804 -0.0491 -0.0052 -0.009

0.0254

0.0950 -0.1372 -0.0191 -0.0114

0.0282 -0.0094 -0.0026

-0.0244 -0.0372

0.0160

0.0129 -0.007

0.0038 -0.0034 -0.0029

0.0156 -0.007

0.0308 -0.0028 -0.0259 -0.0280 -0.0064

0.039

0.0104

0.0115

0.0449

0.0312 -0.0141

0.032

0.0205 -0.0084 -0.0100

0.0043

0.0182

0.0086

0.0280 -0.0375

0.0184 -0.005

-0.0017

0.0188 -0.1226 -0.0655

0.1164 -0.0033 -0.0186 -0.012

-0.0039

0.0414 -0.0298 -0.0238

0.1781

0.0117

0.0111 -0.0080

0.1469 -0.0713 -0.187

0.0768 -0.0084 -0.0111

-0.0021

0.0032 -0.0001 -0.0339

-0.0110

0.2608 -0.1688

0.0189 -0.003

0.0465 -0.0561 -0.0264

0.028

0.0870 -0.0832 -0.0476 -0.0080 -0.017

-0.0469 -0.1287

0.0099

0.1326

0.0744 -0.0088

0.0897

0.0004 -0.0013

0.0136

0.0310

0.0284

0.1835 -0.1492

0.0301 -0.0723 -0.061

0.0054 -0.0132

0.0013

0.0051 -0.0516

0.0576

0.0104 -0.036

0.0332

0.0065

0.1111

0.0209 -0.0019 -0.0314

0.0733 -0.060

-0.3985

0.2559

0.0012

0.1099

0.0437 -0.029

-0.0131

0.1755

0.2131 -0.1341 -0.0655

0.0598 -0.3281

0.0343

0.0042 -0.0032

0.2052 -0.0632

0.0892

0.0176 -0.001

0.0201 -0.0132 -0.0062

0.0114 -0.0435 -0.0165

0.087

0.053

0.0372 -0.205

9
6
9
5
3
4
4
2
1
6
6
8
3
3
2
8
0
8
6
7
4
1
0
2
2
0
5
9
2
9

0.0155
0.0009
-0.0113
0.0295
-0.0044
0.1029
-0.0081
0.0560
-0.0560
-0.0369
0.0643
0.1085
1.0394
-0.0541
0.0021
0.0208
-0.0291
-0.0785
-0.0117
0.0447
0.0080
-0.0597
0.1111
-0.1371
0.2080
-0.3426
-0.0672
0.0010
0.0125
-0.0058
0.0259
0.0044
0.0068
-0.0052
-0.0022
-0.0055
0.0004
0.0573
-0.0177
0.0038
0.0050
0.0050
-0.0016
0.1216
0.0178
-0.0077
0.0115
0.0089
0.2008
1.8499
-0.0826
0.0001
-0.0017
0.0005
0.0084
0.0002
-0.0237
-0.0023
-0.0180
-0.0213

-0.0571 -0.0118

0.0761

0.0085

0.0296

0.3078

0.1127 -0.199

0.0058

0.0082 -0.0228 -0.0434

0.0676

0.0274

0.0129 -0.013

0.0018

0.0037

0.0085

0.0292 -0.0072 -0.0740 -0.0075 -0.035

0.2248 -0.0472

0.5334

0.0400

0.1287

0.0028

0.098

0.2692 -0.1104 -0.0619

0.0120 -0.0069

0.002

-0.1690 -0.0509

0.1072

0.0289

0.0511

0.090

0.0809 -0.0610

0.0348

0.0289 -0.2305 -0.1700

0.0945 -0.001

0.0091

0.0123

0.0312

0.0770

0.0134

0.3026

0.0025

0.0736

0.0439

0.0398

0.0180

0.0567

-0.0145 -0.0051 -0.0207 -0.0327 -0.0568

0.0410

0.0168 -0.092

0.0379 -0.2988

0.1832

0.0304

0.1557 -0.0631

0.2817

0.1877 -0.0995 -0.0132

-0.3397 -0.0875
0.1066

0.5834

0.0063 -0.0120
0.0278

0.024

0.0107 -0.008

0.0115 -0.0276 -0.0267

0.0381 -0.0035

0.0128 -0.0079 -0.0385 -0.057

0.0001

0.0032

0.0044

0.011

0.0118

0.0579

0.058

0.0077 -0.0354 -0.0344 -0.0156 -0.0120

0.0276

0.063

0.0760

0.077

-0.0158 -0.0114

-0.0579

0.1209 -0.0157

0.0931 -0.0388

-0.0529 -0.0007 -0.0484 -0.1287

0.0219

0.1011

0.023

0.0011

0.1496

0.1844

0.0375 -0.1144 -0.2063 -0.1858 -0.0518 -0.131

0.0496

0.2237

0.0208 -0.1168 -0.0184 -0.017

0.0968 -0.2237 -0.0472

0.3208 -0.0396

0.0979 -0.005

0.0107 -0.0184

0.0131

0.0155 -0.0017

0.0015 -0.000

-0.0091 -0.0146

0.0101 -0.0127

0.0064 -0.0027

0.0122

0.003

-0.0109

0.1956

0.0662

0.0074

0.2360

0.0045

0.068

0.0223 -0.0765

0.0807

0.0278

0.0118

0.009

0.0052 -0.0028 -0.0075

0.0138

0.013

0.0157

0.0131

-0.0497 -0.0395
-0.0155

0.0332 -0.0337

0.1583 -0.1566

0.0355 -0.0032

0.0193 -0.0659 -0.0133 -0.135

-0.0051 -0.0060

0.0083

0.0508

-0.0001 -0.0018

0.0012 -0.0003

-0.0036

0.0018

0.0007

0.0043 -0.0065 -0.0086 -0.0161 -0.012

-0.0121 -0.0664

0.0886

0.0082

-0.0073

0.0052 -0.0324

0.0222

0.0353 -0.0107 -0.008

0.0014 -0.0134 -0.0033 -0.010

0.0111 -0.0277 -0.0035

0.010

0.0294 -0.0362 -0.0072 -0.0029

0.004

0
7
1
2
2
8
3
6
6
4
7
0
7
4
0
7
2
9
1
1
8
6
3
2
1
8
9
6
5
3

0.0223
0.0130
0.0276
-0.0326
0.0110
-0.0096
0.0034
-0.0012
-0.0052
-0.1141
-0.0698
0.0040
0.0354
0.0314
-0.0024
-0.0052
0.0933
0.0138
-0.0006
-0.0102
-0.0107
0.0108
-0.0129
0.0039
-0.0073
-0.0069
0.0001
-0.0040
-0.1015
-0.0176
-0.0223
-0.0038
0.0007
-0.0054
0.0452
-0.1401
0.0752
0.0606
-0.0312
0.0126
-0.0151
0.1279
0.0207
0.0024
-0.0687
0.0126
0.0124
-0.0385
-0.0038
-0.2252
0.0794
-0.0021
-0.0034
0.0086
0.0287
-0.0241
-0.1836
-0.0863
0.1285
-0.0059

-0.0010 -0.0043 -0.0178 -0.0337 -0.0186 -0.0004

-0.0121

0.0016 -0.0509

0.0841

0.0094

0.0084 -0.0060 -0.001

0.0089 -0.0013 -0.0327 -0.0003 -0.0002 -0.0005

-0.0020 -0.0010
0.0076 -0.0088

0.0079

0.0044 -0.068

0.0012 -0.002

0.0061

0.0033

0.0007

0.0116 -0.0098

0.0238

0.0113 -0.0142 -0.079

0.0607 -0.0061 -0.0059 -0.0068

0.0011 -0.008

0.0149 -0.0360 -0.0313

-0.0062 -0.0061 -0.0037 -0.0256 -0.0096 -0.0103

0.011

0.0126

0.013

-0.0193 -0.0044 -0.0733 -0.0385 -0.0654 -0.0075 -0.0114

0.041

-0.0630 -0.0077 -0.0063 -0.0055 -0.0081

-0.0022

0.0764 -0.0043 -0.001

0.0017 -0.0032

0.0033

0.0084

0.0000

0.0029

0.0076 -0.0065 -0.0103

-0.0097

0.0078

0.0332 -0.1195 -0.0444 -0.0814 -0.0799

0.008

0.0352

0.0138

0.0480 -0.0606 -0.0243 -0.0097 -0.0048

0.006

-0.0146 -0.0148
-0.1330

0.0093 -0.0086 -0.0103 -0.000

0.0159 -0.0382 -0.0134 -0.0015

0.0484 -0.0436 -0.0382 -0.0079

0.0036 -0.0152

0.0020 -0.019

0.0186

0.1124

0.0505

0.0222

0.0022 -0.004

0.0021 -0.0262 -0.0055

0.0039

0.0067

0.023

0.0454

0.014

-0.0528 -0.0569 -0.0448 -0.0195

-0.0265 -0.0079

0.0053 -0.078

0.0234

0.0089

0.0143 -0.0350

-0.0289 -0.0712 -0.0300 -0.0160

0.0060

0.0074

-0.0262

0.0137

0.0017 -0.1497

0.0156

0.0035

0.0183

0.0086 -0.0023

0.1971

0.1865 -0.0128

-0.0049 -0.2077 -0.1696

-0.1577

0.0114

0.0128 -0.0115 -0.0199

-0.0086 -0.0033 -0.0151

0.5049

0.0520 -0.002
0.005

0.0949 -0.007

1.6981 -0.0039 -0.0423

0.0057 -0.0026

0.024

0.003

0.0027 -0.003

0.0048 -0.0259

0.0212 -0.0022 -0.014

0.1456

0.0205

0.0220

0.2206

0.0468 -0.0012

0.0439 -0.0044 -0.0170

0.0939

0.0274 -0.001

0.0091

0.0143

0.0076

0.0255

0.0124 -0.0661

-0.0120 -0.0204

0.1419

0.0093

0.0552

0.0369

0.0158

0.0822

-0.0351 -0.1832 -0.0050

0.1201

0.0291

0.0105

0.334

0.0216

0.030

0.1613 -0.3414

0.071

1.6716 -0.0128 -0.0012 -0.0113

0.010

0.0082 -0.0029

0.0038

0.0016 -0.010

0.0327 0.0278 -0.0101 -0.0063 0.0017 -0.0049 -0.0112

8 -0.0352
0.0286 -0.0630 0.1690 -0.0687 -0.0214 -0.0062 -0.1246
3 -0.0021
-0.0098 -0.0107 -0.0122 0.0280 -0.0004 0.0658 -0.0132
7 -0.0101
0.0120 0.0157 -0.0194 0.0250 -0.0129 -0.0304 -0.0659
5 -0.0465
0.0105 0.0084 0.0286 0.0422 0.1421 -0.1737 -0.1298
1 0.1359
-0.1019 -0.2652 0.0001 0.0490 1.7722 -0.0100 -0.0129
7 0.0111
-0.0079 0.0666 0.0820 -0.0296 -0.0043 -0.0001 -0.0007
7 -0.0134
0.0314 0.0303 0.0033 -0.0140 0.0298 -0.0278 -0.0019
0 -0.0182
-0.0161 -0.0696 0.0183 -0.0196 0.1485 -0.0659 0.0605
8 0.4419
0.1984 -0.0199 0.0041 -0.0260 0.0276 0.0198 0.0603
9 -0.0595
-0.0072 0.0091 0.0080 -0.0178 -0.0118 0.0032 -0.0325
9 -0.0104
0.0026 -0.0015 -0.1461 0.0465 -0.3129 -0.1376 0.0182
2 -0.0397
-0.1984 0.1219 0.0032 0.0059 0.0324 1.6737 0.0300
4 0.0005
0.0138 0.0405 -0.0262 0.0558 0.1103 0.0091 0.0026
6 0.0059
-0.0044 -0.0152 -0.0089 0.0217 0.0141 -0.0067 0.0031
7 -0.0488
-0.0184 0.0224 0.0532 -0.0117 0.0414 -0.0087 -0.0597
2 0.0088
0.2550 -0.2402 0.0313 -0.0041 -0.0198 0.0055 0.0169
7 -0.1135
0.0608 0.0136 0.0215 -0.0200 -0.0043 0.0015 -0.0135
8 -0.0608
-0.1384 -0.0247 0.0133 0.0548 -0.0124 0.0465 0.1130
5 0.0194
0.1511 -0.2147 -0.0096 0.0134 -0.0237 -0.0181 -0.0510
BOND_ORDERS[000036]=
# Lower half triangle only
2.9598 0.0859 2.2357 0.5663 1.8390 3.8967 1.0525
6 4.4932
0.2834 0.0856 0.5660 1.0538 2.9599 0.1679 0.1182
2 0.1686
2.2842 0.6459 0.0421 0.0656 1.1444 0.6451 0.8946
8 0.0088
0.0360 0.9895 0.1574 0.0613 0.9835 2.3943
M.O.SYMMETRY_LABELS[0020]=
14a'
15a'
10a'' 11a'' 16a'
17a'
12a'' 18a'
20a'
14a'' 21a'
22a'
23a'
15a'' 16a'' 24a'
EIGENVALUES[0020]=
-8.660 -8.630 -8.195 -8.047 -7.791 -7.553 -7.315
5 -6.559
-0.609 -0.227
0.087
0.580
1.445
1.562
1.711
7
2.123
MOLECULAR_ORBITAL_OCCUPANCIES[00020]=
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
CPU_TIME:SECONDS[1]=
290.13

-0.0167 -0.032
-0.2446

0.109

0.1230

0.081

0.0309 -0.023
0.1484 -0.008
0.0388 -0.008
0.0031 -0.005
0.0194

0.050

0.0232 -0.031
0.1412 -0.110
-0.0677 -0.019
-0.0626

0.014

0.0077

0.020

-0.0008

0.004

-0.0057 -0.009
0.0071

0.024

-0.0699

0.069

-0.0032

0.017

-0.0696 -0.087
1.8292
0.0562

0.073

0.7503

0.123

4.4212

0.157

19a'
25a'

13a''
17a''

-6.774

-6.61

1.754

2.11

2.0000
0.0000

CPU_TIME:ARBITRARY_UNITS[1]=
END OF MOPAC FILE

144.17